3-(2-carboxyethylamino)propanoic acid

C6H11NO4 — CID 10456

IUPAC3-(2-carboxyethylamino)propanoic acid
SMILESO=C(O)CCNCCC(=O)O
InChIInChI=1S/C6H11NO4/c8-5(9)1-3-7-4-2-6(10)11/h7H,1-4H2,(H,8,9)(H,10,11)
InChIKeyTXPKUUXHNFRBPS-UHFFFAOYSA-N
MW161.16 g/mol
LogP-0.47
Rot. Bonds6

About 3-(2-carboxyethylamino)propanoic acid

3-(2-carboxyethylamino)propanoic acid (PubChem CID 10456) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-(2-carboxyethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylamino)propanoic acid
PubChem CID10456
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name3-(2-carboxyethylamino)propanoic acid
SMILESO=C(O)CCNCCC(=O)O
InChIInChI=1S/C6H11NO4/c8-5(9)1-3-7-4-2-6(10)11/h7H,1-4H2,(H,8,9)(H,10,11)
InChIKeyTXPKUUXHNFRBPS-UHFFFAOYSA-N
XLogP-0.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-beta-alanine
CID 75891
4-((2-Carboxyethyl)amino)butanoic acid
CID 2572
N-Acetyl-beta-alanine
CID 76406
N-(Carboxymethyl)-beta-alanine
CID 281622
N-(2-hydroxyethyl)-beta-alanine
CID 222905
Putreanine
CID 161506
Spermic acid
CID 167029
3-[(3-Hydroxypropyl)amino]propanoic acid
CID 13973648
N-(4-aminobutyl)-beta-alanine
CID 53477800
2-Methyl-3-(methylamino)propanoic acid
CID 18404486
Ethylenediamine-N,N'-dipropionic acid
CID 535840
3-[(2-Methylpropyl)amino]propanoic acid
CID 16228510

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylamino)propanoic acid?
The IUPAC name of 3-(2-carboxyethylamino)propanoic acid (CID 10456) is 3-(2-carboxyethylamino)propanoic acid.
What is the SMILES notation for 3-(2-carboxyethylamino)propanoic acid?
The canonical SMILES for 3-(2-carboxyethylamino)propanoic acid is O=C(O)CCNCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylamino)propanoic acid?
The InChIKey is TXPKUUXHNFRBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c8-5(9)1-3-7-4-2-6(10)11/h7H,1-4H2,(H,8,9)(H,10,11).
What are the key properties of 3-(2-carboxyethylamino)propanoic acid?
3-(2-carboxyethylamino)propanoic acid has a molecular weight of 161.16 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylamino)propanoic acid is sourced from PubChem (CID 10456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).