3-acetamido-4-phenyl-3-sulfanylbutanoic acid

C12H15NO3S — CID 146409359

IUPAC3-acetamido-4-phenyl-3-sulfanylbutanoic acid
SMILESCC(=O)NC(S)(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H15NO3S/c1-9(14)13-12(17,8-11(15)16)7-10-5-3-2-4-6-10/h2-6,17H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyBNDWAWUFUMJRBY-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.47
Rot. Bonds5

About 3-acetamido-4-phenyl-3-sulfanylbutanoic acid

3-acetamido-4-phenyl-3-sulfanylbutanoic acid (PubChem CID 146409359) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-acetamido-4-phenyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-acetamido-4-phenyl-3-sulfanylbutanoic acid
PubChem CID146409359
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-acetamido-4-phenyl-3-sulfanylbutanoic acid
SMILESCC(=O)NC(S)(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H15NO3S/c1-9(14)13-12(17,8-11(15)16)7-10-5-3-2-4-6-10/h2-6,17H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyBNDWAWUFUMJRBY-UHFFFAOYSA-N
XLogP1.47
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Acetamido-3-phenylpropanoic acid
CID 3480882
N-(3-Sulfanylpropanoyl)-L-phenylalanine
CID 13036944
n-Mercaptoacetylphenylalanine
CID 91070890
(2R)-3-phenyl-2-(3-sulfanylpropanoylamino)propanoic acid
CID 102396218
(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid
CID 23630521
L-Phenylalanine, N-(2-mercapto-1-oxopropyl)-
CID 151777
3-[[2-(2-Fluorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 84588737
(3S)-3-(methylamino)-4-phenylbutanoicacidhydrochloride
CID 165705476
(3R)-3-acetamido-3-phenylpropanoic acid
CID 746298
(2R)-2-acetamido-2-benzyl-3-sulfanylpropanoic acid
CID 54312306
(3S)-3-(pent-4-enoylamino)-4-phenylbutanoic acid
CID 57874071
4-Phenyl-3-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]butanoic acid
CID 19938465

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-phenyl-3-sulfanylbutanoic acid?
The IUPAC name of 3-acetamido-4-phenyl-3-sulfanylbutanoic acid (CID 146409359) is 3-acetamido-4-phenyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 3-acetamido-4-phenyl-3-sulfanylbutanoic acid?
The canonical SMILES for 3-acetamido-4-phenyl-3-sulfanylbutanoic acid is CC(=O)NC(S)(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-acetamido-4-phenyl-3-sulfanylbutanoic acid?
The InChIKey is BNDWAWUFUMJRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(14)13-12(17,8-11(15)16)7-10-5-3-2-4-6-10/h2-6,17H,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-acetamido-4-phenyl-3-sulfanylbutanoic acid?
3-acetamido-4-phenyl-3-sulfanylbutanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-phenyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 146409359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).