(2S)-2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-5-(carbamoylamino)pentanoic acid

• ChemBase ID: 195008
• Molecular Formular: C25H27N3O7
• Molecular Mass: 481.49778
• Monoisotopic Mass: 481.18490022
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O7/c1-15-18-10-9-17(13-21(18)35-24(32)19(15)12-16-6-3-2-4-7-16)34-14-22(29)28-20(23(30)31)8-5-11-27-25(26)33/h2-4,6-7,9-10,13,20H,5,8,11-12,14H2,1H3,(H,28,29)(H,30,31)(H3,26,27,33)/t20-/m0/s1
• InChIKey: OPXGJENSLHDKTQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-5-(carbamoylamino)pentanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-5-(carbamoylamino)pentanoic acid

Database IDs

• PubChem SID: 164250918
• PubChem CID: 16398471

CALCULATED PROPERTIES

• Acid pKa: 3.3226068
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.41208133
• LogD (pH = 7.4): -1.6719136
• Log P: 1.7493021
• Molar Refractivity: 125.5606 cm^3
• Polarizability: 48.522564 Å^3
• Polar Surface Area: 157.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds