(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)pentanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 216643
• Molecular Formular: C21H29N5O4S
• Molecular Mass: 447.55106
• Monoisotopic Mass: 447.19402543
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)C(CC)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](C(CC)C)NC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C21H29N5O4S/c1-4-13(2)17(18(27)22-15(19(28)29)9-12-31-3)24-21(30)26-11-10-25-16-8-6-5-7-14(16)23-20(25)26/h5-8,13,15,17H,4,9-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)/t13?,15-,17-/m0/s1
• InChIKey: WHXAGDDFGNLCJU-QJOPWCIASA-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)pentanamido]-4-(methylsulfanyl)butanoic 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}pentanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164272553
• PubChem CID: 16406902

CALCULATED PROPERTIES

• Acid pKa: 3.7302911
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.69697136
• LogD (pH = 7.4): -0.8178379
• Log P: 2.3489182
• Molar Refractivity: 117.483 cm^3
• Polarizability: 46.841087 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds