(3R)-3-amino-5-(methylsulfanyl)pentanoic acid hydrochloride

• ChemBase ID: 157806
• Molecular Formular: C6H14ClNO2S
• Molecular Mass: 199.69886
• Monoisotopic Mass: 199.04337737
• SMILES: CSCC[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: CSCC[C@@H](CC(=O)O)N.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c1-10-3-2-5(7)4-6(8)9;/h5H,2-4,7H2,1H3,(H,8,9);1H/t5-;/m0./s1
• InChIKey: DNNAMZKRVSJSSF-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-5-(methylsulfanyl)pentanoic acid hydrochloride
• IUPAC Traditional name: (3R)-3-amino-5-(methylsulfanyl)pentanoic acid hydrochloride
• Synonyms: R-3-Amino-5-(methylthio)pentanoic acid hydrochloride; L-β-Homomethionine hydrochloride; R-3-氨基-5-(甲硫基)戊酸 盐酸盐; L-β-高甲硫氨酸 盐酸盐

Database IDs

• MDL Number: MFCD01862854
• PubChem SID: 162251943; 24845547
• PubChem CID: 16211051

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

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C6H13NO2S · HCl