propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate

• ChemBase ID: 5912
• Molecular Formular: C13H25NO3
• Molecular Mass: 243.3425
• Monoisotopic Mass: 243.18344367
• SMILES: N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
• Canonical SMILES: N[C@H]([C@H](C(=O)OC(C)C)O)CC1CCCCC1
• InChI: InChI=1S/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12+/m0/s1
• InChIKey: GSYSEQUYQXPNHH-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate
• IUPAC Traditional name: isopropyl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate
• Synonyms: CYCLOHEXYL-NORSTATINE

Database IDs

• PubChem SID: 99444759; 160969338
• PubChem CID: 5289045

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.144115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0540854
• LogD (pH = 7.4): 0.2998273
• Log P: 1.834321
• Molar Refractivity: 66.0707 cm^3
• Polarizability: 26.860298 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.89
• LOG S: -2.23
• Solubility (Water): 1.44e+00 g/l

DETAILS

DrugBank - DB08288

Drug information: experimental