2-benzamido-2-propan-2-ylsulfanylacetic acid

C12H15NO3S — CID 24976504

IUPAC2-benzamido-2-propan-2-ylsulfanylacetic acid
SMILESCC(C)SC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-8(2)17-11(12(15)16)13-10(14)9-6-4-3-5-7-9/h3-8,11H,1-2H3,(H,13,14)(H,15,16)
InChIKeyZPKSNTYHNBAOGU-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.97
Rot. Bonds5

About 2-benzamido-2-propan-2-ylsulfanylacetic acid

2-benzamido-2-propan-2-ylsulfanylacetic acid (PubChem CID 24976504) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-benzamido-2-propan-2-ylsulfanylacetic acid.

Molecular Properties

Compound Name2-benzamido-2-propan-2-ylsulfanylacetic acid
PubChem CID24976504
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-benzamido-2-propan-2-ylsulfanylacetic acid
SMILESCC(C)SC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-8(2)17-11(12(15)16)13-10(14)9-6-4-3-5-7-9/h3-8,11H,1-2H3,(H,13,14)(H,15,16)
InChIKeyZPKSNTYHNBAOGU-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 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 ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-oxopropan-2-yl]benzamide
CID 59710359
(2S)-2-benzamido-3-phenylbutanoic acid
CID 18652423
(2S)-2-[(2-benzamido-2-benzoylsulfanylacetyl)amino]propanoic acid
CID 18596175
2,2-dibenzamidoacetic acid
CID 12521150
CID 68891597
CID 68891597
2-amino-2-benzamidoacetic acid;hydrochloride
CID 174337324
N-(4-aminobutan-2-yl)benzamide
CID 62087210
2-[(2S)-2-benzamidopropanoyl]sulfanylpropanoic acid
CID 57080428
N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609
N-(1-(18F)fluoropropan-2-yl)(18F)benzamide
CID 177440113
N-[(1R)-2-oxo-2-phenyl-1-phenylsulfanylethyl]benzamide
CID 41097239
(2R)-2-amino-2-benzamidoacetic acid
CID 86334519

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-propan-2-ylsulfanylacetic acid?
The IUPAC name of 2-benzamido-2-propan-2-ylsulfanylacetic acid (CID 24976504) is 2-benzamido-2-propan-2-ylsulfanylacetic acid.
What is the SMILES notation for 2-benzamido-2-propan-2-ylsulfanylacetic acid?
The canonical SMILES for 2-benzamido-2-propan-2-ylsulfanylacetic acid is CC(C)SC(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-benzamido-2-propan-2-ylsulfanylacetic acid?
The InChIKey is ZPKSNTYHNBAOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8(2)17-11(12(15)16)13-10(14)9-6-4-3-5-7-9/h3-8,11H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-benzamido-2-propan-2-ylsulfanylacetic acid?
2-benzamido-2-propan-2-ylsulfanylacetic acid has a molecular weight of 253.32 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-propan-2-ylsulfanylacetic acid is sourced from PubChem (CID 24976504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).