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

• ChemBase ID: 201256
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C)CCCC3
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)C
• InChI: InChI=1S/C23H29NO6/c1-12(2)11-18(22(26)27)24-21(25)14(4)29-19-10-9-16-15-7-5-6-8-17(15)23(28)30-20(16)13(19)3/h9-10,12,14,18H,5-8,11H2,1-4H3,(H,24,25)(H,26,27)/t14?,18-/m0/s1
• InChIKey: GMCPAQUBAJWWSS-IBYPIGCZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257166
• PubChem CID: 16399810

CALCULATED PROPERTIES

• Acid pKa: 3.608784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1369214
• LogD (pH = 7.4): 0.6838501
• Log P: 4.023805
• Molar Refractivity: 110.6414 cm^3
• Polarizability: 43.11107 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds