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

• ChemBase ID: 200752
• Molecular Formular: C27H27N3O7
• Molecular Mass: 505.51918
• Monoisotopic Mass: 505.18490022
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H27N3O7/c1-15-17(9-10-24(31)30-21(25(32)33)8-5-11-29-27(28)35)26(34)37-23-13-22-19(12-18(15)23)20(14-36-22)16-6-3-2-4-7-16/h2-4,6-7,12-14,21H,5,8-11H2,1H3,(H,30,31)(H,32,33)(H3,28,29,35)/t21-/m0/s1
• InChIKey: FVVJDJCKYCXHRL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256662
• PubChem CID: 1805447

CALCULATED PROPERTIES

• Acid pKa: 3.4750848
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.21020408
• LogD (pH = 7.4): -1.1568284
• Log P: 2.2258618
• Molar Refractivity: 133.1615 cm^3
• Polarizability: 53.510662 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds