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Zofenoprilat-d5

CAT: 0926-FZ183054-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FZ183054-01Size:1 mg
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CAS Number
1217716-12-5
Synonyms
(4S) -1-[ (2S) -3-Mercapto-2-methyl-1-oxopropyl]-4- (phenyl-d5-thio) -L-proline
Smiles
C ([C@@H] (CS) C) (=O) N1[C@H] (C (O) =O) C[C@H] (SC2=C (C (=C (C (=C2[2H]) [2H]) [2H]) [2H]) [2H]) C1
Molecular Formula
C15H14D5NO3S2
Molecular Weight
330.48 g/mol
Controlled
No

Chemical Information

(4S)-1-[(2S)-3-Mercapto-2-methyl-1-oxopropyl]-4-(phenyl-d5-thio)-L-proline
CAS Number1217716-12-5
PubChem CID46783274
IUPAC Name(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
Molecular FormulaC15H19NO3S2
Molecular Weight330.5
XLogP2.6
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity385
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])S[C@H]2C[C@H](N(C2)C(=O)[C@H](C)CS)C(=O)O)[2H])[2H]
InChI
InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1/i2D,3D,4D,5D,6D
InChIKey
UQWLOWFDKAFKAP-QBORCZMVSA-N
Chemical Structure
2D Structure
2D structure of (4S)-1-[(2S)-3-Mercapto-2-methyl-1-oxopropyl]-4-(phenyl-d5-thio)-L-proline
CAS: 1217716-12-5
CID: 46783274
Formula: C15H19NO3S2
MW: 330.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.5
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass330.11201954
Monoisotopic Mass330.11201954
Topological Polar Surface Area83.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity385
Isotope Atom Count5
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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