(2S)-2-[(cyclopentylcarbamoyl)amino]propanoic acid

• ChemBase ID: 213849
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=O)(N[C@H](C(=O)O)C)NC1CCCC1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)NC1CCCC1
• InChI: InChI=1S/C9H16N2O3/c1-6(8(12)13)10-9(14)11-7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/t6-/m0/s1
• InChIKey: QBZQETFOFYNXDL-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(cyclopentylcarbamoyl)amino]propanoic acid
• IUPAC Traditional name: (2S)-2-[(cyclopentylcarbamoyl)amino]propanoic acid

Database IDs

• PubChem SID: 164269759
• PubChem CID: 5424051

CALCULATED PROPERTIES

• Acid pKa: 4.0939684
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.93453366
• LogD (pH = 7.4): -2.6177537
• Log P: 0.48496768
• Molar Refractivity: 49.9277 cm^3
• Polarizability: 19.524504 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds