(2S)-2-(cyclohexylformamido)propanoic acid

• ChemBase ID: 261944
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C(=O)(N[C@H](C(=O)O)C)C1CCCCC1
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)C1CCCCC1
• InChI: InChI=1S/C10H17NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
• InChIKey: LYBZCFYXVCCLLS-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(cyclohexylformamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(cyclohexylformamido)propanoic acid
• Synonyms: (2S)-2-(cyclohexylformamido)propanoic acid

Database IDs

• MDL Number: MFCD12913033
• PubChem SID: 164317854
• PubChem CID: 1538556

CALCULATED PROPERTIES

• Acid pKa: 4.1673827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.004020635
• LogD (pH = 7.4): -1.7017547
• Log P: 1.3536375
• Molar Refractivity: 51.1433 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%