4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid

C13H15ClN2O4S — CID 43240166

IUPAC4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H15ClN2O4S/c14-8-3-1-2-4-10(8)21-6-5-12(18)16-9(13(19)20)7-11(15)17/h1-4,9H,5-7H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyFXICZELZGATYKN-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.27
Rot. Bonds8

About 4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid

4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid (PubChem CID 43240166) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid
PubChem CID43240166
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CCSc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H15ClN2O4S/c14-8-3-1-2-4-10(8)21-6-5-12(18)16-9(13(19)20)7-11(15)17/h1-4,9H,5-7H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyFXICZELZGATYKN-UHFFFAOYSA-N
XLogP1.27
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid
CID 107821033
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 43238727
(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 104964640
N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 120505086
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
3-(2-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60700895
N-[3-(carbamoylamino)phenyl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 36823003
3-(2-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)propanamide
CID 43390274

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid (CID 43240166) is 4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)CCSc1ccccc1Cl)C(=O)O.
What is the InChIKey of 4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid?
The InChIKey is FXICZELZGATYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c14-8-3-1-2-4-10(8)21-6-5-12(18)16-9(13(19)20)7-11(15)17/h1-4,9H,5-7H2,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid?
4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid has a molecular weight of 330.79 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43240166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).