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

• ChemBase ID: 215542
• Molecular Formular: C27H27N3O7
• Molecular Mass: 505.51918
• Monoisotopic Mass: 505.18490022
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C27H27N3O7/c1-14-5-7-16(8-6-14)20-13-36-22-12-23-17(10-19(20)22)15(2)18(26(34)37-23)11-24(31)30-21(25(32)33)4-3-9-29-27(28)35/h5-8,10,12-13,21H,3-4,9,11H2,1-2H3,(H,30,31)(H,32,33)(H3,28,29,35)/t21-/m0/s1
• InChIKey: IRNWXCAQIUDYCF-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271452
• PubChem CID: 16406118

CALCULATED PROPERTIES

• Acid pKa: 3.4464588
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.25162524
• LogD (pH = 7.4): -1.0959823
• Log P: 2.2947145
• Molar Refractivity: 133.6017 cm^3
• Polarizability: 53.43305 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