ChemFOnt: Showing chemical card for (±)-2,2'-Iminobispropanoic acid (CFc000014830)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:43 UTC

Chemfont ID

CFc000014830

Molecule Identification

Common Name

(±)-2,2'-Iminobispropanoic acid

Definition

meso-2,2'-Iminobispropanoic acid is found in mollusks. meso-2,2'-Iminobispropanoic acid is from scallops (Patinopecten yessoensis) and squids (possibly Todarodes pacificus).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2'-Iminodipropanoate	ChEBI
Alanopine	ChEBI
Meso-N-(1-carboxyethyl)-alanine	Kegg
2,2'-Iminodipropanoic acid	Generator
(±)-2,2'-iminobispropanoate	Generator
(+/-)-form	HMDB
2,2'-Iminobispropanoic acid	HMDB
2,2'-Iminodipropionic acid	HMDB, MeSH
N-(1-Carboxyethyl)-L-alanine	HMDB
Alanopine, (L)-isomer	MeSH, HMDB
Meso-2,2'-iminobispropanoate	Generator

Chemical Formula

C₆H₁₁NO₄

Average Molecular Weight

161.1558

Monoisotopic Molecular Weight

161.068807845

IUPAC Name

2-[(1-carboxyethyl)amino]propanoic acid

Traditional Name

alanopine

CAS Registry Number

19149-54-3

SMILES

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

InChI Identifier

InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)

InChI Key

FIOHTMQGSFVHEZ-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
Alpha-amino acid
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

amino dicarboxylic acid (CHEBI:857 )
amino acid opine (CHEBI:857 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033747)
Cytoplasm (HMDB: HMDB0033747)

Source

Exogenous

Exogenous (HMDB: HMDB0033747)

Food

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	35.2 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.8	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.85 m³·mol⁻¹	ChemAxon
Polarizability	15.12 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