(2S)-3-hydroxy-2-[(2S)-4-(methylsulfanyl)-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]propanoic acid

• ChemBase ID: 216558
• Molecular Formular: C18H23N5O5S
• Molecular Mass: 421.47072
• Monoisotopic Mass: 421.14198986
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCSC)CCn1c1c(n2)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)CO)NC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C18H23N5O5S/c1-29-9-6-12(15(25)19-13(10-24)16(26)27)21-18(28)23-8-7-22-14-5-3-2-4-11(14)20-17(22)23/h2-5,12-13,24H,6-10H2,1H3,(H,19,25)(H,21,28)(H,26,27)/t12-,13-/m0/s1
• InChIKey: ZNWFOTQOKXSIKS-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-[(2S)-4-(methylsulfanyl)-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-hydroxy-2-[(2S)-4-(methylsulfanyl)-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}butanamido]propanoic acid

Database IDs

• PubChem SID: 164272468
• PubChem CID: 16406848

CALCULATED PROPERTIES

• Acid pKa: 3.4510586
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9652678
• LogD (pH = 7.4): -3.2949834
• Log P: -0.09569116
• Molar Refractivity: 105.4301 cm^3
• Polarizability: 41.993103 Å^3
• Polar Surface Area: 136.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds