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

• ChemBase ID: 207457
• Molecular Formular: C28H36N2O7
• Molecular Mass: 512.59464
• Monoisotopic Mass: 512.2522515
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)C
• InChI: InChI=1S/C28H36N2O7/c1-8-14(2)23(26(33)34)30-22(32)12-29-21(31)10-9-17-15(3)18-11-19-20(28(5,6)7)13-36-24(19)16(4)25(18)37-27(17)35/h11,13-14,23H,8-10,12H2,1-7H3,(H,29,31)(H,30,32)(H,33,34)/t14-,23+/m1/s1
• InChIKey: DXPLPPPASPAXNX-FATZIPQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263367
• PubChem CID: 1779792

CALCULATED PROPERTIES

• Acid pKa: 3.9785967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4250185
• LogD (pH = 7.4): 0.7838418
• Log P: 3.9550629
• Molar Refractivity: 137.3008 cm^3
• Polarizability: 54.177963 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds