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

• ChemBase ID: 205569
• Molecular Formular: C28H29N3O7
• Molecular Mass: 519.54576
• Monoisotopic Mass: 519.20055028
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C28H29N3O7/c1-14-18-12-20-23(17-8-5-4-6-9-17)16(3)37-25(20)15(2)24(18)38-27(35)19(14)13-22(32)31-21(26(33)34)10-7-11-30-28(29)36/h4-6,8-9,12,21H,7,10-11,13H2,1-3H3,(H,31,32)(H,33,34)(H3,29,30,36)/t21-/m0/s1
• InChIKey: FPTXNBWQENGVEZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261479
• PubChem CID: 1773695

CALCULATED PROPERTIES

• Acid pKa: 3.4608145
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.46495757
• LogD (pH = 7.4): -0.8924476
• Log P: 2.4942758
• Molar Refractivity: 138.7514 cm^3
• Polarizability: 55.195335 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