ethyl 2-(2-aminoacetamido)-4-(methylsulfanyl)butanoate hydrochloride

• ChemBase ID: 12813
• Molecular Formular: C9H19ClN2O3S
• Molecular Mass: 270.77676
• Monoisotopic Mass: 270.08049116
• SMILES: C(=O)(C(CCSC)NC(=O)CN)OCC.Cl
• Canonical SMILES: CSCCC(C(=O)OCC)NC(=O)CN.Cl
• InChI: InChI=1S/C9H18N2O3S.ClH/c1-3-14-9(13)7(4-5-15-2)11-8(12)6-10;/h7H,3-6,10H2,1-2H3,(H,11,12);1H
• InChIKey: BTQACRHQEKQTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-aminoacetamido)-4-(methylsulfanyl)butanoate hydrochloride
• IUPAC Traditional name: ethyl 2-(2-aminoacetamido)-4-(methylsulfanyl)butanoate hydrochloride
• Synonyms: 2-(2-Amino-acetylamino)-4-methylsulfanyl-butyric acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD04229897
• PubChem SID: 160976120
• PubChem CID: 6603394

CALCULATED PROPERTIES

• Acid pKa: 12.458882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.022385
• LogD (pH = 7.4): -1.3391405
• Log P: -0.5298642
• Molar Refractivity: 59.9072 cm^3
• Polarizability: 23.911167 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds