2-(cyclopropylformamido)-3-hydroxybutanoic acid

• ChemBase ID: 285238
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: N(C(C(=O)O)C(O)C)C(=O)C1CC1
• Canonical SMILES: CC(C(C(=O)O)NC(=O)C1CC1)O
• InChI: InChI=1S/C8H13NO4/c1-4(10)6(8(12)13)9-7(11)5-2-3-5/h4-6,10H,2-3H2,1H3,(H,9,11)(H,12,13)
• InChIKey: UXASEZYLSKILAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09836924
• PubChem SID: 180670769
• PubChem CID: 16773214

CALCULATED PROPERTIES

• Acid pKa: 3.7691197
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3424363
• LogD (pH = 7.4): -3.8866994
• Log P: -0.6104034
• Molar Refractivity: 43.3028 cm^3
• Polarizability: 17.229141 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): -0.775

Product Information

• Purity: 95%