3-amino-5-(methylsulfanyl)pentanoic acid

• ChemBase ID: 151728
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: CSCCC(CC(=O)O)N
• Canonical SMILES: CSCCC(CC(=O)O)N
• InChI: InChI=1S/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
• InChIKey: QWVNCDVONVDGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(methylsulfanyl)pentanoic acid
• IUPAC Traditional name: 3-amino-5-(methylsulfanyl)pentanoic acid
• Synonyms: (±)-3-Amino-5-(methylthio)pentanoic acid; DL-β-Homomethionine; (±)-3-氨基-5-(甲硫基)戊酸; DL-β-高甲硫氨酸

Database IDs

• CAS Number: 158570-14-0
• MDL Number: MFCD06205952
• Beilstein Number: 6591767
• PubChem SID: 162245878; 24889329
• PubChem CID: 4124656

CALCULATED PROPERTIES

• Acid pKa: 4.212911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1230454
• LogD (pH = 7.4): -2.105507
• Log P: -2.1056752
• Molar Refractivity: 42.2103 cm^3
• Polarizability: 16.900705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-193 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC)
• Linear Formula: CH3SCH2CH2CH(NH2)CH2COOH

DETAILS

Sigma Aldrich - 90205

Packaging
1 g in poly tube