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

• ChemBase ID: 204612
• Molecular Formular: C29H31N3O7
• Molecular Mass: 533.57234
• Monoisotopic Mass: 533.21620035
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C29H31N3O7/c1-15-19(11-12-23(33)32-22(27(34)35)10-7-13-31-29(30)37)28(36)39-25-16(2)26-21(14-20(15)25)24(17(3)38-26)18-8-5-4-6-9-18/h4-6,8-9,14,22H,7,10-13H2,1-3H3,(H,32,33)(H,34,35)(H3,30,31,37)/t22-/m0/s1
• InChIKey: QQQLKSSNNNYPHC-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260522
• PubChem CID: 1769186

CALCULATED PROPERTIES

• Acid pKa: 3.4893777
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.93691796
• LogD (pH = 7.4): -0.43969864
• Log P: 2.9388444
• Molar Refractivity: 143.3524 cm^3
• Polarizability: 57.03463 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