2-{[(carboxymethyl)carbamoyl]formamido}-3-hydroxypropanoic acid

• ChemBase ID: 180815
• Molecular Formular: C7H10N2O7
• Molecular Mass: 234.1635
• Monoisotopic Mass: 234.04880067
• SMILES: C(=O)(NC(C(=O)O)CO)C(=O)NCC(=O)O
• Canonical SMILES: OCC(C(=O)O)NC(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C7H10N2O7/c10-2-3(7(15)16)9-6(14)5(13)8-1-4(11)12/h3,10H,1-2H2,(H,8,13)(H,9,14)(H,11,12)(H,15,16)
• InChIKey: USSGVMDFOPENJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(carboxymethyl)carbamoyl]formamido}-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[(carboxymethylcarbamoyl)formamido]-3-hydroxypropanoic acid

Database IDs

• PubChem SID: 164236725
• PubChem CID: 3812988

CALCULATED PROPERTIES

• Acid pKa: 2.9412062
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -7.3259244
• LogD (pH = 7.4): -9.789574
• Log P: -2.9524639
• Molar Refractivity: 46.0832 cm^3
• Polarizability: 18.242418 Å^3
• Polar Surface Area: 153.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds