3-[(2-methylcyclopropyl)formamido]propanoic acid

• ChemBase ID: 256694
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(CC1C)C(=O)NCCC(=O)O
• Canonical SMILES: CC1CC1C(=O)NCCC(=O)O
• InChI: InChI=1S/C8H13NO3/c1-5-4-6(5)8(12)9-3-2-7(10)11/h5-6H,2-4H2,1H3,(H,9,12)(H,10,11)
• InChIKey: GWXSMQMPYSITRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylcyclopropyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(2-methylcyclopropyl)formamido]propanoic acid
• Synonyms: 3-{[(2-methylcyclopropyl)carbonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD09049078
• PubChem SID: 164312604
• PubChem CID: 16776631

CALCULATED PROPERTIES

• Acid pKa: 4.4583635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1027987
• LogD (pH = 7.4): -2.8671432
• Log P: -0.024800899
• Molar Refractivity: 42.0944 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -0.11

Product Information

• Purity: 95%