Captimer-13C,D3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3,3,3-trideuterio-2-sulfanylpropanoyl)amino]acetic acid

2.1.2 InChI

InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/i1D3,2+1

2.1.3 InChI Key

YTGJWQPHMWSCST-HZPPXAECSA-N

2.1.4 Canonical SMILES

CC(C(=O)NCC(=O)O)S

2.1.5 Isomeric SMILES

[2H]C([2H])([2H])C(C(=O)N[13CH2]C(=O)O)S

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tiopronin-13c,d3

2. 1189695-13-3

3. Tiopronin-d3,13c

4. Tiopronin-13c, D3

5. Hy-b0373s

6. Akos037652803

7. Es-2578

8. Cs-0111852

2.3 Create Date

2010-03-29

3 Chemical and Physical Properties

Molecular Formula	C₅H₉NO₃S
Molecular Weight	167.21 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	167.05249940 g/mol
Monoisotopic Mass	167.05249940 g/mol
Topological Polar Surface Area	67.4 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	148
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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