3-hydroxy-2-[(2-methylcyclopropyl)formamido]butanoic acid

• ChemBase ID: 285564
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: C1(C(=O)NC(C(=O)O)C(O)C)CC1C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)C1CC1C)O
• InChI: InChI=1S/C9H15NO4/c1-4-3-6(4)8(12)10-7(5(2)11)9(13)14/h4-7,11H,3H2,1-2H3,(H,10,12)(H,13,14)
• InChIKey: UHBATMQVLULPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(2-methylcyclopropyl)formamido]butanoic acid
• IUPAC Traditional name: 3-hydroxy-2-[(2-methylcyclopropyl)formamido]butanoic acid
• Synonyms: 3-hydroxy-2-[(2-methylcyclopropyl)formamido]butanoic acid

Database IDs

• MDL Number: MFCD09836910
• PubChem SID: 180671095
• PubChem CID: 16772385

CALCULATED PROPERTIES

• Acid pKa: 3.8634198
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9643648
• LogD (pH = 7.4): -3.5554948
• Log P: -0.32338434
• Molar Refractivity: 47.8514 cm^3
• Polarizability: 19.044481 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -0.256

Product Information

• Purity: 95%