(2S)-2-amino-3-cyclohexylpropanoic acid

• ChemBase ID: 2596
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N[C@@H](CC1CCCCC1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CC1CCCCC1
• InChI: InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: ORQXBVXKBGUSBA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-cyclohexylpropanoic acid
• IUPAC Traditional name: β-cyclohexyl-alanine; @β-cyclohexyl-alanine
• Synonyms: (S)-2-Amino-3-cyclohexylpropanoic acid; Beta-Cyclohexyl-Alanine

Database IDs

• CAS Number: 27527-05-5
• MDL Number: MFCD00153484
• PubChem SID: 46509087; 160966045
• PubChem CID: 712421

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.726797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71665645
• LogD (pH = 7.4): -0.7191328
• Log P: -0.71632624
• Molar Refractivity: 46.1717 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.51
• LOG S: -1.83
• Solubility (Water): 2.52e+00 g/l

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

DrugBank - DB02884

Drug information: experimental