propan-2-yl (2S)-2-amino-4-methylpentanoate hydrochloride

• ChemBase ID: 274883
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C(=O)(OC(C)C)[C@H](CC(C)C)N.Cl
• Canonical SMILES: CC(C[C@@H](C(=O)OC(C)C)N)C.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-6(2)5-8(10)9(11)12-7(3)4;/h6-8H,5,10H2,1-4H3;1H/t8-;/m0./s1
• InChIKey: XKTHEYZJHAEELX-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (2S)-2-amino-4-methylpentanoate hydrochloride
• IUPAC Traditional name: isopropyl (2S)-2-amino-4-methylpentanoate hydrochloride
• Synonyms: propan-2-yl (2S)-2-amino-4-methylpentanoate hydrochloride

Database IDs

• MDL Number: MFCD18839012
• PubChem SID: 164330793
• PubChem CID: 54593412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27089745
• LogD (pH = 7.4): 1.2989143
• Log P: 1.5946759
• Molar Refractivity: 48.1074 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%