3-[(2-carboxyethyl)carbamoyl]propanoic acid

• ChemBase ID: 235515
• Molecular Formular: C7H11NO5
• Molecular Mass: 189.16594
• Monoisotopic Mass: 189.06372246
• SMILES: C(=O)(CCNC(=O)CCC(=O)O)O
• Canonical SMILES: O=C(CCC(=O)O)NCCC(=O)O
• InChI: InChI=1S/C7H11NO5/c9-5(1-2-6(10)11)8-4-3-7(12)13/h1-4H2,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: NFQWOKKYYQQDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-carboxyethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-carboxyethyl)carbamoyl]propanoic acid
• Synonyms: 3-[(2-carboxyethyl)carbamoyl]propanoic acid

Database IDs

• MDL Number: MFCD00481984
• PubChem SID: 164291425
• PubChem CID: 11194800

CALCULATED PROPERTIES

• Acid pKa: 3.7195158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.1252475
• LogD (pH = 7.4): -7.45047
• Log P: -1.2667534
• Molar Refractivity: 41.0399 cm^3
• Polarizability: 16.13147 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -0.888

Product Information

• Purity: 95%