2-[(2R)-5-(carbamoylamino)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanamido]acetic acid

• ChemBase ID: 215601
• Molecular Formular: C25H30N4O8
• Molecular Mass: 514.5277
• Monoisotopic Mass: 514.20636394
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@@H](C(=O)NCC(=O)O)CCCNC(=O)N)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@@H](C(=O)NCC(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C25H30N4O8/c1-11-14(4)36-21-13(3)22-16(8-15(11)21)12(2)17(24(34)37-22)9-19(30)29-18(6-5-7-27-25(26)35)23(33)28-10-20(31)32/h8,18H,5-7,9-10H2,1-4H3,(H,28,33)(H,29,30)(H,31,32)(H3,26,27,35)/t18-/m1/s1
• InChIKey: RVUPNSRNSZZJIY-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-5-(carbamoylamino)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanamido]acetic acid
• IUPAC Traditional name: [(2R)-5-(carbamoylamino)-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanamido]acetic acid

Database IDs

• PubChem SID: 164271511
• PubChem CID: 16406173

CALCULATED PROPERTIES

• Acid pKa: 3.8040662
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.4430811
• LogD (pH = 7.4): -3.005328
• Log P: 0.25518858
• Molar Refractivity: 131.4599 cm^3
• Polarizability: 51.0198 Å^3
• Polar Surface Area: 190.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds