(2S,3S)-3-methyl-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 201044
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)CCCC3
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C22H27NO6/c1-4-12(2)19(21(25)26)23-18(24)11-28-17-10-9-15-14-7-5-6-8-16(14)22(27)29-20(15)13(17)3/h9-10,12,19H,4-8,11H2,1-3H3,(H,23,24)(H,25,26)/t12-,19-/m0/s1
• InChIKey: BFGSOHGJARDVHZ-BUXKBTBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164256954
• PubChem CID: 1758881

CALCULATED PROPERTIES

• Acid pKa: 3.5360289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5759834
• LogD (pH = 7.4): 0.16868404
• Log P: 3.5329945
• Molar Refractivity: 106.0705 cm^3
• Polarizability: 41.277332 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds