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

• ChemBase ID: 204425
• Molecular Formular: C25H31N3O7
• Molecular Mass: 485.52954
• Monoisotopic Mass: 485.21620035
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C25H31N3O7/c1-12-14-9-16-17(25(3,4)5)11-34-20(16)13(2)21(14)35-23(32)15(12)10-19(29)28-18(22(30)31)7-6-8-27-24(26)33/h9,11,18H,6-8,10H2,1-5H3,(H,28,29)(H,30,31)(H3,26,27,33)/t18-/m0/s1
• InChIKey: JMOWXWVVSVIBKV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260335
• PubChem CID: 1768724

CALCULATED PROPERTIES

• Acid pKa: 3.461244
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.16363947
• LogD (pH = 7.4): -1.1940576
• Log P: 2.1925454
• Molar Refractivity: 127.1314 cm^3
• Polarizability: 49.821285 Å^3
• Polar Surface Area: 160.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds