2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid

C12H15NO3S — CID 18793876

IUPAC2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid
SMILESCC(CS)C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-9(8-17)12(16)13(7-11(14)15)10-5-3-2-4-6-10/h2-6,9,17H,7-8H2,1H3,(H,14,15)
InChIKeyKYSRQHDFTNPRNI-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.67
Rot. Bonds5

About 2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid

2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid (PubChem CID 18793876) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid
PubChem CID18793876
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid
SMILESCC(CS)C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-9(8-17)12(16)13(7-11(14)15)10-5-3-2-4-6-10/h2-6,9,17H,7-8H2,1H3,(H,14,15)
InChIKeyKYSRQHDFTNPRNI-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
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 2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid?
The IUPAC name of 2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid (CID 18793876) is 2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid.
What is the SMILES notation for 2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid?
The canonical SMILES for 2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid is CC(CS)C(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid?
The InChIKey is KYSRQHDFTNPRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(8-17)12(16)13(7-11(14)15)10-5-3-2-4-6-10/h2-6,9,17H,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid?
2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid has a molecular weight of 253.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-methyl-3-sulfanylpropanoyl)anilino)acetic acid is sourced from PubChem (CID 18793876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).