(2S)-5-(carbamoylamino)-2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase ID: 205633
• Molecular Formular: C27H27N3O7
• Molecular Mass: 505.51918
• Monoisotopic Mass: 505.18490022
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C27H27N3O7/c1-14-17-11-19-22(36-15(2)24(19)16-7-4-3-5-8-16)13-21(17)37-26(34)18(14)12-23(31)30-20(25(32)33)9-6-10-29-27(28)35/h3-5,7-8,11,13,20H,6,9-10,12H2,1-2H3,(H,30,31)(H,32,33)(H3,28,29,35)/t20-/m0/s1
• InChIKey: GJUFXIITYGUKQK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-(2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164261543
• PubChem CID: 1774402

CALCULATED PROPERTIES

• Acid pKa: 3.4493113
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.059499234
• LogD (pH = 7.4): -1.4090604
• Log P: 1.9808544
• Molar Refractivity: 133.7102 cm^3
• Polarizability: 53.432312 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds