(2S)-2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 830995
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(NCC1(CO)CCCC1)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: OCC1(CCCC1)CNC(=O)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C16H24N2O3/c17-14(9-12-3-5-13(20)6-4-12)15(21)18-10-16(11-19)7-1-2-8-16/h3-6,14,19-20H,1-2,7-11,17H2,(H,18,21)/t14-/m0/s1
• InChIKey: YGCMXXVVFHTVAE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-{[1-(hydroxymethyl)cyclopentyl]methyl}-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.51863
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.4577115
• LogD (pH = 7.4): 0.2319822
• Log P: 0.79695547
• Molar Refractivity: 81.1329 cm^3
• Polarizability: 31.974195 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.47
• LOG S: -1.15
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6