(2S)-2-[3-(azocan-1-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 713669
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: [C@H](C(=O)O)(NC(=O)CCN1CCCCCCC1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCN1CCCCCCC1
• InChI: InChI=1S/C19H28N2O3/c22-18(11-14-21-12-7-2-1-3-8-13-21)20-17(19(23)24)15-16-9-5-4-6-10-16/h4-6,9-10,17H,1-3,7-8,11-15H2,(H,20,22)(H,23,24)/t17-/m0/s1
• InChIKey: JGDMNRROZPXIMZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(azocan-1-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[3-(azocan-1-yl)propanamido]-3-phenylpropanoic acid
• Synonyms: (2S)-2-[(3-azocan-1-ylpropanoyl)amino]-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7548013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.027308531
• LogD (pH = 7.4): 0.03282009
• Log P: 0.033198837
• Molar Refractivity: 94.0325 cm^3
• Polarizability: 36.78435 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.08
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7