(2S)-2-amino-N-cyclohexyl-3-phenylpropanamide

• ChemBase ID: 139192
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: c1ccc(cc1)C[C@@H](C(=O)NC1CCCCC1)N
• Canonical SMILES: N[C@H](C(=O)NC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C15H22N2O/c16-14(11-12-7-3-1-4-8-12)15(18)17-13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11,16H2,(H,17,18)/t14-/m0/s1
• InChIKey: ZMBVNXGMRQPTHV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-cyclohexyl-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-amino-N-cyclohexyl-3-phenylpropanamide
• Synonyms: (S)-α-Amino-N-cyclohexylbenzenepropanamide; L-α-amino-N-cyclohexylhydrocinnamamide; Phenylalanine Cyclohexylamide; N-Cyclohexyl-L-phenylalaninamide; N-Cyclohexyl-L-phenylalaninamide; L-Phenylalanine-cyclohexylamide; N-环己基-L-苯丙氨酰胺; L-苯丙氨酸-环己酰胺

Database IDs

• CAS Number: 17186-53-7
• MDL Number: MFCD00672357
• Beilstein Number: 3119959
• PubChem SID: 24887253; 162233440
• PubChem CID: 688648

CALCULATED PROPERTIES

• Acid pKa: 15.777335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.10319686
• LogD (pH = 7.4): 1.5905844
• Log P: 2.293619
• Molar Refractivity: 72.8494 cm^3
• Polarizability: 28.918991 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO
• Apperance: Pale Yellow Solid
• Melting Point: 96-99 °C
• Optical Rotation: [α]20/D +41±2°, c = 1% in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C15H22N2O