(4S)-4-amino-5-{4-[4-(methoxycarbonyl)phenyl]piperazin-1-yl}-5-oxopentanoic acid

• ChemBase ID: 503747
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1(C(=O)[C@H](CCC(=O)O)N)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)N
• InChI: InChI=1S/C17H23N3O5/c1-25-17(24)12-2-4-13(5-3-12)19-8-10-20(11-9-19)16(23)14(18)6-7-15(21)22/h2-5,14H,6-11,18H2,1H3,(H,21,22)/t14-/m0/s1
• InChIKey: UEHXIAXRSCYOLZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-amino-5-{4-[4-(methoxycarbonyl)phenyl]piperazin-1-yl}-5-oxopentanoic acid
• IUPAC Traditional name: (4S)-4-amino-5-{4-[4-(methoxycarbonyl)phenyl]piperazin-1-yl}-5-oxopentanoic acid
• Synonyms: (4S)-4-amino-5-{4-[4-(methoxycarbonyl)phenyl]-1-piperazinyl}-5-oxopentanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.050205
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.821985
• LogD (pH = 7.4): -1.844694
• Log P: -1.8144519
• Molar Refractivity: 91.4772 cm^3
• Polarizability: 35.05382 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: 0.84
• LOG S: -2.46
• Polar Surface Area: 113.17 Å^2
• Rotatable Bonds: 7