Molecular Structure of L-Proline,1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]- (CAS No. 64838-55-7):

IUPAC Name: 1-(3-Acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carboxylic acid  
Synonyms: N-[3-(Acetylthio)-(2S)-methylpropionyl]-L-proline ; (2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline ; (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline 
Molecular Formula: C₁₁H₁₇NO₄S
Molecular Weight: 259.32
CAS Registry Number: 64838-55-7
Appearance: white fine powder
Melting Point: 76-82 °C(lit.)
Refractive Index: -160 ° (C=1, MeOH)
Alpha: -158 º (c=1, MeOH)
Index of Refraction: 1.549
Molar Refractivity: 63.843 cm³
Molar Volume: 200.77 cm³
Surface Tension: 55.596 dyne/cm
Density: 1.292 g/cm³
Flash Point: 234.881 °C
Enthalpy of Vaporization: 79.576 kJ/mol
Boiling Point: 464.764 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
EINECS: 265-250-7
Product Categories: Sulphur Derivatives;(intermediate of captopril);Peptide Synthesis;Proline Derivatives;Unnatural Amino Acid Derivatives
Structure Descriptors of L-Proline,1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]- (CAS No. 64838-55-7):
SMILES: O=C(O)[C@@H]1CCCN1C(=O)C(C)CSC(C)=O
InChI: InChI=1/C11H17NO4S/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)/t7?,9-/m0/s1
InChIKey: ZNQRGUYIKSRYCI-NETXQHHPBA
Std. InChI: InChI=1S/C11H17NO4S/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)/t7?,9-/m0/s1
Std. InChIKey: ZNQRGUYIKSRYCI-NETXQHHPSA-N

Safety Information of L-Proline,1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]- (CAS No. 64838-55-7):
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3