(2S,3S)-3-methyl-2-{2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}pentanoic acid

• ChemBase ID: 205859
• Molecular Formular: C23H28N2O7
• Molecular Mass: 444.47762
• Monoisotopic Mass: 444.18965125
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc3)CCCC2
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C23H28N2O7/c1-3-13(2)21(22(28)29)25-19(26)11-24-20(27)12-31-14-8-9-16-15-6-4-5-7-17(15)23(30)32-18(16)10-14/h8-10,13,21H,3-7,11-12H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t13-,21-/m0/s1
• InChIKey: YXCRQEGMDQRINR-ZSEKCTLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-{2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-{2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164261769
• PubChem CID: 1775155

CALCULATED PROPERTIES

• Acid pKa: 3.6797192
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.09589116
• LogD (pH = 7.4): -1.3992497
• Log P: 1.9142898
• Molar Refractivity: 113.8328 cm^3
• Polarizability: 44.452427 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds