(2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid

C7H10F3NO5S — CID 175959780

IUPAC(2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CCN[C@@H](CS)C(=O)O
InChIInChI=1S/C5H9NO3S.C2HF3O2/c7-2-1-6-4(3-10)5(8)9;3-2(4,5)1(6)7/h2,4,6,10H,1,3H2,(H,8,9);(H,6,7)/t4-;/m0./s1
InChIKeyLHNBCDQPUDYJRR-WCCKRBBISA-N
MW277.22 g/mol
LogP-0.21
Rot. Bonds5

About (2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175959780) has the molecular formula C7H10F3NO5S and a molecular weight of 277.22 g/mol. Its IUPAC name is (2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175959780
Molecular FormulaC7H10F3NO5S
Molecular Weight277.22 g/mol
Exact Mass277.02
IUPAC Name(2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=CCN[C@@H](CS)C(=O)O
InChIInChI=1S/C5H9NO3S.C2HF3O2/c7-2-1-6-4(3-10)5(8)9;3-2(4,5)1(6)7/h2,4,6,10H,1,3H2,(H,8,9);(H,6,7)/t4-;/m0./s1
InChIKeyLHNBCDQPUDYJRR-WCCKRBBISA-N
XLogP-0.21
TPSA103.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid (CID 175959780) is (2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=CCN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LHNBCDQPUDYJRR-WCCKRBBISA-N. The full InChI is InChI=1S/C5H9NO3S.C2HF3O2/c7-2-1-6-4(3-10)5(8)9;3-2(4,5)1(6)7/h2,4,6,10H,1,3H2,(H,8,9);(H,6,7)/t4-;/m0./s1.
What are the key properties of (2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid?
(2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 277.22 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175959780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).