2-{2-[(2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetamido}acetic acid

• ChemBase ID: 215235
• Molecular Formular: C27H29N3O8S
• Molecular Mass: 555.59946
• Monoisotopic Mass: 555.1675359
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C27H29N3O8S/c1-16-19-9-8-18(37-2)10-22(19)38-27(36)20(16)11-23(31)30-21(15-39-14-17-6-4-3-5-7-17)26(35)29-12-24(32)28-13-25(33)34/h3-10,21H,11-15H2,1-2H3,(H,28,32)(H,29,35)(H,30,31)(H,33,34)/t21-/m0/s1
• InChIKey: XKPUEEAIMDQCPI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[(2R)-3-(benzylsulfanyl)-2-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164271145
• PubChem CID: 16405853

CALCULATED PROPERTIES

• Log P: 0.7541312
• Molar Refractivity: 142.8608 cm^3
• Polarizability: 55.37134 Å^3
• Polar Surface Area: 160.13 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false
• Acid pKa: 3.6274562
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.1147339
• LogD (pH = 7.4): -2.5791428

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds