ChemFOnt: Showing chemical card for 2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid (CFc000161989)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:39 UTC

Chemfont ID

CFc000161989

Molecule Identification

Common Name

2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid

Definition

2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on 2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[N'-(carboxymethyl)-n'-methylcarbamimidamido]propanoate	Generator

Chemical Formula

C₇H₁₃N₃O₄

Average Molecular Weight

203.198

Monoisotopic Molecular Weight

203.090605911

IUPAC Name

2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid

Traditional Name

2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=N)N(C)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H13N3O4/c1-4(6(13)14)9-7(8)10(2)3-5(11)12/h4H,3H2,1-2H3,(H2,8,9)(H,11,12)(H,13,14)

InChI Key

HGTOHMNNMFLGEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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

Alanine and derivatives

Alternative Parents

Substituents

Alanine or derivatives
Dicarboxylic acid or derivatives
Guanidine
Carboximidamide
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.57 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-2.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	12.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.37 m³·mol⁻¹	ChemAxon
Polarizability	19.08 Å³	ChemAxon
Number of Rings	0	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

HMDB0181581

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13719784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15897873

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid (CFc000161989)

MOL for CFc000161989 (2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid)

3D MOL for CFc000161989 (2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid)

3D SDF for CFc000161989 (2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid)

3D-SDF for CFc000161989 (2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid)

PDB for CFc000161989 (2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid)

3D PDB for CFc000161989 (2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid)

SMILES for CFc000161989 (2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid)

INCHI for CFc000161989 (2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid)

Structure for CFc000161989 (2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid)

3D Structure for CFc000161989 (2-[N'-(carboxymethyl)-N'-methylcarbamimidamido]propanoic acid)