2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide

C15H22N2O2S — CID 107768981

IUPAC2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H22N2O2S/c1-11(2)17(9-13-7-5-4-6-8-13)15(19)14(10-20)16-12(3)18/h4-8,11,14,20H,9-10H2,1-3H3,(H,16,18)
InChIKeyKTRGOJMYHXBMLI-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.86
Rot. Bonds6

About 2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide

2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide (PubChem CID 107768981) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide
PubChem CID107768981
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C15H22N2O2S/c1-11(2)17(9-13-7-5-4-6-8-13)15(19)14(10-20)16-12(3)18/h4-8,11,14,20H,9-10H2,1-3H3,(H,16,18)
InChIKeyKTRGOJMYHXBMLI-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-methoxy-N-propan-2-ylpropanamide
CID 115588172
N-benzyl-N-propan-2-ylacetamide
CID 23534449
(2S)-2-amino-N-benzyl-3-methyl-N-propan-2-ylbutanamide
CID 22690747
5-amino-N-benzyl-2-methyl-N-propan-2-ylpentanamide
CID 104683482
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
N-[3-(dibenzylamino)-1-oxo-1-phenylpropan-2-yl]acetamide
CID 90765591
3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775756
2-acetamido-N-benzyl-N-(2-hydroxyethyl)-3-methylbutanamide
CID 60654045
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
N,N'-dibenzyl-N-methyl-N'-propan-2-ylpropanediamide
CID 108946081
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
CID 80537936

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide (CID 107768981) is 2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of 2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide?
The InChIKey is KTRGOJMYHXBMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11(2)17(9-13-7-5-4-6-8-13)15(19)14(10-20)16-12(3)18/h4-8,11,14,20H,9-10H2,1-3H3,(H,16,18).
What are the key properties of 2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide?
2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide has a molecular weight of 294.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-benzyl-N-propan-2-yl-3-sulfanylpropanamide is sourced from PubChem (CID 107768981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).