2-(cyclopentylformamido)-3-hydroxybutanoic acid

• ChemBase ID: 284809
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N(C(C(=O)O)C(O)C)C(=O)C1CCCC1
• Canonical SMILES: CC(C(C(=O)O)NC(=O)C1CCCC1)O
• InChI: InChI=1S/C10H17NO4/c1-6(12)8(10(14)15)11-9(13)7-4-2-3-5-7/h6-8,12H,2-5H2,1H3,(H,11,13)(H,14,15)
• InChIKey: RPJWLGFMJLULLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylformamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-(cyclopentylformamido)-3-hydroxybutanoic acid
• Synonyms: 2-(cyclopentylformamido)-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD09836895
• PubChem SID: 180670340
• PubChem CID: 16771668

CALCULATED PROPERTIES

• Acid pKa: 3.9448256
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2838069
• LogD (pH = 7.4): -2.911134
• Log P: 0.2787339
• Molar Refractivity: 52.5048 cm^3
• Polarizability: 20.864193 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.113

Product Information

• Purity: 95%