(2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid

C8H12N2O4S — CID 102576820

IUPAC(2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid
SMILES[2H]C(O)(C#N)C([2H])([2H])SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C8H12N2O4S/c1-5(11)10-7(8(13)14)4-15-3-6(12)2-9/h6-7,12H,3-4H2,1H3,(H,10,11)(H,13,14)/t6?,7-/m0/s1/i3D2,6D
InChIKeySOJIBDFTYPGKGH-UKTUPLSWSA-N
MW235.28 g/mol
LogP-0.81
Rot. Bonds6

About (2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid (PubChem CID 102576820) has the molecular formula C8H12N2O4S and a molecular weight of 235.28 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid
PubChem CID102576820
Molecular FormulaC8H12N2O4S
Molecular Weight235.28 g/mol
Exact Mass235.07
IUPAC Name(2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid
SMILES[2H]C(O)(C#N)C([2H])([2H])SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C8H12N2O4S/c1-5(11)10-7(8(13)14)4-15-3-6(12)2-9/h6-7,12H,3-4H2,1H3,(H,10,11)(H,13,14)/t6?,7-/m0/s1/i3D2,6D
InChIKeySOJIBDFTYPGKGH-UKTUPLSWSA-N
XLogP-0.81
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid
CID 71312869
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid
CID 107774782
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid (CID 102576820) is (2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid is [2H]C(O)(C#N)C([2H])([2H])SC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid?
The InChIKey is SOJIBDFTYPGKGH-UKTUPLSWSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-5(11)10-7(8(13)14)4-15-3-6(12)2-9/h6-7,12H,3-4H2,1H3,(H,10,11)(H,13,14)/t6?,7-/m0/s1/i3D2,6D.
What are the key properties of (2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid has a molecular weight of 235.28 g/mol, XLogP of -0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid is sourced from PubChem (CID 102576820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).