2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide

C13H17N3O3S — CID 3507382

IUPAC2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
SMILESCC(=O)NC(CSc1ccccc1)C(=O)NCC(N)=O
InChIInChI=1S/C13H17N3O3S/c1-9(17)16-11(13(19)15-7-12(14)18)8-20-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,14,18)(H,15,19)(H,16,17)
InChIKeyGJVYJEKARPZFDB-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.12
Rot. Bonds7

About 2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide

2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide (PubChem CID 3507382) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
PubChem CID3507382
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
SMILESCC(=O)NC(CSc1ccccc1)C(=O)NCC(N)=O
InChIInChI=1S/C13H17N3O3S/c1-9(17)16-11(13(19)15-7-12(14)18)8-20-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,14,18)(H,15,19)(H,16,17)
InChIKeyGJVYJEKARPZFDB-UHFFFAOYSA-N
XLogP-0.12
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-N-(2-phenylethyl)-3-phenylsulfanylpropanamide
CID 4286385
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
2-acetamido-N-benzyl-3-(4-fluorophenyl)sulfanylpropanamide
CID 3441415
3-hydroxy-2-methyl-N-[(2R)-1-oxo-1-(2-oxopropylamino)-3-phenylsulfanylpropan-2-yl]benzamide
CID 143073915
2-acetamido-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 4282411
(2S)-2-acetamido-N-(2-amino-2-oxoethyl)-3-(4-aminophenyl)propanamide
CID 131851064
2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 4544086
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
CID 3972925
2-acetamido-3-(3-bromophenyl)sulfanyl-N-propylpropanamide
CID 4562126
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide
CID 3657102
2-acetamido-3-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]propanamide
CID 5036041

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide (CID 3507382) is 2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide is CC(=O)NC(CSc1ccccc1)C(=O)NCC(N)=O.
What is the InChIKey of 2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide?
The InChIKey is GJVYJEKARPZFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(17)16-11(13(19)15-7-12(14)18)8-20-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,14,18)(H,15,19)(H,16,17).
What are the key properties of 2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide?
2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide has a molecular weight of 295.36 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 3507382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).