ChemFOnt: Showing chemical card for 2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine (CFc000040126)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:26 UTC

Chemfont ID

CFc000040126

Molecule Identification

Common Name

2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine

Definition

2-(3-carboxy-3-(trimethylammonio)propyl)-l-histidine is part of the Protein modification pathway. It is a substrate for: Diphthine synthase.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₂₃N₄O₄

Average Molecular Weight

299.3461

Monoisotopic Molecular Weight

299.171930244

IUPAC Name

(3-{5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-1-carboxypropyl)trimethylazanium

Traditional Name

(3-{4-[(2S)-2-amino-2-carboxyethyl]-3H-imidazol-2-yl}-1-carboxypropyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CC1=CN=C(CCC([H])(C(O)=O)[N+](C)(C)C)N1)C(O)=O

InChI Identifier

InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/t9-,10?/m0/s1

InChI Key

CBQVLMCHMFGPMX-RGURZIINSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Alpha-amino acid
L-alpha-amino acid
Aralkylamine
Dicarboxylic acid or derivatives
Azole
Imidazole
Tetraalkylammonium salt
Quaternary ammonium salt
Heteroaromatic compound
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Hydrocarbon derivative
Amine
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic salt
Carbonyl group
Organic oxygen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0059617)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-7.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	1.4	ChemAxon
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.13 m³·mol⁻¹	ChemAxon
Polarizability	31.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059617

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71464657

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine (CFc000040126)

MOL for CFc000040126 (2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine)

3D MOL for CFc000040126 (2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine)

3D SDF for CFc000040126 (2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine)

3D-SDF for CFc000040126 (2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine)

PDB for CFc000040126 (2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine)

3D PDB for CFc000040126 (2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine)

SMILES for CFc000040126 (2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine)

INCHI for CFc000040126 (2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine)

Structure for CFc000040126 (2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine)

3D Structure for CFc000040126 (2-(3-carboxy-3-(trimethylammonio)propyl)-L-histidine)