(2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid

C15H19NO4S — CID 54420795

IUPAC(2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid
SMILESCC(=O)SCC(=O)N(c1c(C)cccc1C)[C@@H](C)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-9-6-5-7-10(2)14(9)16(11(3)15(19)20)13(18)8-21-12(4)17/h5-7,11H,8H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyWAQVJYOJZNLAFL-NSHDSACASA-N
MW309.39 g/mol
LogP2.39
Rot. Bonds5

About (2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid

(2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid (PubChem CID 54420795) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid
PubChem CID54420795
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid
SMILESCC(=O)SCC(=O)N(c1c(C)cccc1C)[C@@H](C)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-9-6-5-7-10(2)14(9)16(11(3)15(19)20)13(18)8-21-12(4)17/h5-7,11H,8H2,1-4H3,(H,19,20)/t11-/m0/s1
InChIKeyWAQVJYOJZNLAFL-NSHDSACASA-N
XLogP2.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid?
The IUPAC name of (2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid (CID 54420795) is (2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid?
The canonical SMILES for (2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid is CC(=O)SCC(=O)N(c1c(C)cccc1C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid?
The InChIKey is WAQVJYOJZNLAFL-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9-6-5-7-10(2)14(9)16(11(3)15(19)20)13(18)8-21-12(4)17/h5-7,11H,8H2,1-4H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid?
(2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoic acid is sourced from PubChem (CID 54420795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).