(2S)-2-amino-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1,3-thiazol-4-yl)propanamide

• ChemBase ID: 554647
• Molecular Formular: C12H17N5OS3
• Molecular Mass: 343.49128
• Monoisotopic Mass: 343.05952319
• SMILES: s1c(nnc1C)SCCCNC(=O)[C@H](Cc1ncsc1)N
• Canonical SMILES: O=C([C@H](Cc1cscn1)N)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C12H17N5OS3/c1-8-16-17-12(21-8)20-4-2-3-14-11(18)10(13)5-9-6-19-7-15-9/h6-7,10H,2-5,13H2,1H3,(H,14,18)/t10-/m0/s1
• InChIKey: ZUJZOWLVNUJDIZ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1,3-thiazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1,3-thiazol-4-yl)propanamide
• Synonyms: (2S)-2-amino-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-(1,3-thiazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0482714
• LogD (pH = 7.4): -0.36900112
• Log P: 0.15144531
• Molar Refractivity: 87.4735 cm^3
• Polarizability: 33.33462 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.52
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 8