(2S)-4-methyl-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]pentanoic acid

• ChemBase ID: 192046
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)CC(C)C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C)C
• InChI: InChI=1S/C23H29NO6/c1-12(2)9-17(22(26)27)24-21(25)14(4)29-18-10-13(3)11-19-20(18)15-7-5-6-8-16(15)23(28)30-19/h10-12,14,17H,5-9H2,1-4H3,(H,24,25)(H,26,27)/t14?,17-/m0/s1
• InChIKey: URQIILWNBLGRRJ-JRZJBTRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164247956
• PubChem CID: 16397781

CALCULATED PROPERTIES

• Acid pKa: 3.3921015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9286801
• LogD (pH = 7.4): 0.6189058
• Log P: 4.023805
• Molar Refractivity: 110.6414 cm^3
• Polarizability: 43.111134 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