(4S)-4-amino-5-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-5-oxopentanoic acid

• ChemBase ID: 601972
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1(C(=O)[C@H](CCC(=O)O)N)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)[C@H](CCC(=O)O)N
• InChI: InChI=1S/C17H23N3O5/c1-25-13-4-2-3-12(9-13)10-19-7-8-20(11-15(19)21)17(24)14(18)5-6-16(22)23/h2-4,9,14H,5-8,10-11,18H2,1H3,(H,22,23)/t14-/m0/s1
• InChIKey: YGFRBEAVQSWVBP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-amino-5-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-5-oxopentanoic acid
• IUPAC Traditional name: (4S)-4-amino-5-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-5-oxopentanoic acid
• Synonyms: (4S)-4-amino-5-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-5-oxopentanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8253124
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0448081
• LogD (pH = 7.4): -3.1045232
• Log P: -3.0416827
• Molar Refractivity: 89.7103 cm^3
• Polarizability: 35.060085 Å^3
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.13
• LOG S: -3.17
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 7