N'-[(2S,3R)-3-amino-2-hydroxy-5-(propan-2-ylsulfanyl)pentanoyl]-3-chlorobenzohydrazide

• ChemBase ID: 5028
• Molecular Formular: C15H22ClN3O3S
• Molecular Mass: 359.87148
• Monoisotopic Mass: 359.10704026
• SMILES: C(C)(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(c1)Cl
• Canonical SMILES: CC(SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)N)C
• InChI: InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1
• InChIKey: BYBVYIPUGPZRSX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(2S,3R)-3-amino-2-hydroxy-5-(propan-2-ylsulfanyl)pentanoyl]-3-chlorobenzohydrazide
• IUPAC Traditional name: N'-[(2S,3R)-3-amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl]-3-chlorobenzohydrazide
• Synonyms: N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE

Database IDs

• PubChem SID: 160968460; 99443848
• PubChem CID: 448285

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.485639
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.61368
• LogD (pH = 7.4): -0.010244757
• Log P: 0.8214917
• Molar Refractivity: 92.9777 cm^3
• Polarizability: 36.231785 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.23
• LOG S: -3.9
• Solubility (Water): 4.55e-02 g/l

DETAILS

DrugBank - DB07377

Drug information: experimental