(2S)-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]pentanedioic acid

• ChemBase ID: 216445
• Molecular Formular: C20H25N5O6
• Molecular Mass: 431.4424
• Monoisotopic Mass: 431.18048355
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)C(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C20H25N5O6/c1-11(2)16(17(28)21-13(18(29)30)7-8-15(26)27)23-20(31)25-10-9-24-14-6-4-3-5-12(14)22-19(24)25/h3-6,11,13,16H,7-10H2,1-2H3,(H,21,28)(H,23,31)(H,26,27)(H,29,30)/t13-,16-/m0/s1
• InChIKey: CZZXLHCWTVDXBG-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[(2S)-3-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}butanamido]pentanedioic acid

Database IDs

• PubChem SID: 164272355
• PubChem CID: 16406780

CALCULATED PROPERTIES

• Acid pKa: 3.381567
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.3613155
• LogD (pH = 7.4): -5.404008
• Log P: 0.80795145
• Molar Refractivity: 106.5837 cm^3
• Polarizability: 42.538086 Å^3
• Polar Surface Area: 153.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds