ethyl 2-[2-amino-4-(methylsulfanyl)butanamido]acetate

• ChemBase ID: 107909
• Molecular Formular: C9H18N2O3S
• Molecular Mass: 234.31582
• Monoisotopic Mass: 234.10381345
• SMILES: CCOC(=O)CNC(=O)C(N)CCSC
• Canonical SMILES: CSCCC(C(=O)NCC(=O)OCC)N
• InChI: InChI=1S/C9H18N2O3S/c1-3-14-8(12)6-11-9(13)7(10)4-5-15-2/h7H,3-6,10H2,1-2H3,(H,11,13)
• InChIKey: CSNCNQVYZGYQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-amino-4-(methylsulfanyl)butanamido]acetate
• IUPAC Traditional name: ethyl 2-[2-amino-4-(methylsulfanyl)butanamido]acetate
• Synonyms: DL-METHIONYL GLYCINE ETHYL ESTER

Database IDs

• PubChem SID: 162105740
• PubChem CID: 5095988

CALCULATED PROPERTIES

• Acid pKa: 12.62534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1995544
• LogD (pH = 7.4): -1.5809995
• Log P: -0.5298642
• Molar Refractivity: 59.9072 cm^3
• Polarizability: 23.911165 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205441

MP Biomedicals Rare Chemical collection