(2S)-1-[(2S)-3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid hydrate

• ChemBase ID: 137320
• Molecular Formular: C11H19NO5S
• Molecular Mass: 277.33726
• Monoisotopic Mass: 277.09839371
• SMILES: C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)O.O
• Canonical SMILES: CC(=O)SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C.O
• InChI: InChI=1S/C11H17NO4S.H2O/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16;/h7,9H,3-6H2,1-2H3,(H,15,16);1H2/t7-,9+;/m1./s1
• InChIKey: WOOVUTUKNLXXPF-JXLXBRSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid hydrate
• IUPAC Traditional name: (2S)-1-[(2S)-3-(acetylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid hydrate
• Synonyms: N-[3-(Acetylthio)-(2S)-methylpropionyl]-L-proline hydrate; N-[3-(乙酰巯基)-(2S)-甲基丙酰基]-L-脯氨酸 水合物

Database IDs

• CAS Number: 64838-55-7
• EC Number: 265-250-7
• MDL Number: MFCD07809564
• PubChem SID: 162231583; 24870792
• PubChem CID: 16213139

CALCULATED PROPERTIES

• Acid pKa: 3.7653346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1681592
• LogD (pH = 7.4): -2.7104335
• Log P: 0.5675288
• Molar Refractivity: 64.1027 cm^3
• Polarizability: 25.253414 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-82 °C(lit.)
• Optical Rotation: [α]21/D -158°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H17NO4S · xH2O