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

• ChemBase ID: 199442
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C)cc3)CCCC2
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C)C
• InChI: InChI=1S/C22H27NO6/c1-4-12(2)19(21(25)26)23-20(24)13(3)28-14-9-10-16-15-7-5-6-8-17(15)22(27)29-18(16)11-14/h9-13,19H,4-8H2,1-3H3,(H,23,24)(H,25,26)/t12-,13?,19-/m0/s1
• InChIKey: MGHCIGMRLGCRMV-MHCKHEEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255352
• PubChem CID: 16399400

CALCULATED PROPERTIES

• Acid pKa: 3.4923599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5893188
• LogD (pH = 7.4): 0.21068285
• Log P: 3.5883374
• Molar Refractivity: 105.5232 cm^3
• Polarizability: 41.349743 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