(2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

C5H9NO3S — CID 54211755

IUPAC(2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILES[2H]C([2H])([2H])C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/i1D3
InChIKeyPWKSKIMOESPYIA-OSIBIXDNSA-N
MW166.22 g/mol
LogP-0.49
Rot. Bonds4

About (2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

(2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (PubChem CID 54211755) has the molecular formula C5H9NO3S and a molecular weight of 166.22 g/mol. Its IUPAC name is (2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
PubChem CID54211755
Molecular FormulaC5H9NO3S
Molecular Weight166.22 g/mol
Exact Mass166.05
IUPAC Name(2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
SMILES[2H]C([2H])([2H])C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/i1D3
InChIKeyPWKSKIMOESPYIA-OSIBIXDNSA-N
XLogP-0.49
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The IUPAC name of (2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid (CID 54211755) is (2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is [2H]C([2H])([2H])C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
The InChIKey is PWKSKIMOESPYIA-OSIBIXDNSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/i1D3.
What are the key properties of (2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid?
(2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid has a molecular weight of 166.22 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid is sourced from PubChem (CID 54211755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).