(2S)-5-(carbamoylamino)-2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}pentanoic acid

• ChemBase ID: 203976
• Molecular Formular: C27H26FN3O7
• Molecular Mass: 523.5096432
• Monoisotopic Mass: 523.17547841
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C27H26FN3O7/c1-13-17-10-19-20(15-5-7-16(28)8-6-15)12-37-23(19)14(2)24(17)38-26(35)18(13)11-22(32)31-21(25(33)34)4-3-9-30-27(29)36/h5-8,10,12,21H,3-4,9,11H2,1-2H3,(H,31,32)(H,33,34)(H3,29,30,36)/t21-/m0/s1
• InChIKey: PWSGMIOMHSUWGO-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164259886
• PubChem CID: 1767402

CALCULATED PROPERTIES

• Acid pKa: 3.4580543
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.40544963
• LogD (pH = 7.4): -0.9500783
• Log P: 2.4374163
• Molar Refractivity: 133.8181 cm^3
• Polarizability: 53.128185 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