(2S)-2-(cyclohexylamino)propanoic acid

• ChemBase ID: 70909
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)([C@@H](NC1CCCCC1)C)O
• Canonical SMILES: C[C@@H](C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-/m0/s1
• InChIKey: BVAUMRCGVHUWOZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27527-05-5
• PubChem SID: 162036617
• PubChem CID: 12003067

CALCULATED PROPERTIES

• Acid pKa: 2.2979217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8184829
• LogD (pH = 7.4): -0.8184045
• Log P: -0.81832033
• Molar Refractivity: 46.2861 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%