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

• ChemBase ID: 201257
• 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)[C@H](CC)C)C)CCCC3
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)C
• InChI: InChI=1S/C23H29NO6/c1-5-12(2)19(22(26)27)24-21(25)14(4)29-18-11-10-16-15-8-6-7-9-17(15)23(28)30-20(16)13(18)3/h10-12,14,19H,5-9H2,1-4H3,(H,24,25)(H,26,27)/t12-,14?,19-/m0/s1
• InChIKey: RTFQGEOOLBPWHU-YEUZIKDNSA-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)propanamido]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)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164257167
• PubChem CID: 16399811

CALCULATED PROPERTIES

• Acid pKa: 3.6050856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.211307
• LogD (pH = 7.4): 0.76049954
• Log P: 4.1017585
• Molar Refractivity: 110.5644 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

• Classification: Derivatives & analogs of Natural Compounds