4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid

C12H13ClN2O4S — CID 43240153

IUPAC4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid
SMILESCSc1ccc(Cl)c(C(=O)NC(CC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H13ClN2O4S/c1-20-6-2-3-8(13)7(4-6)11(17)15-9(12(18)19)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyIFOQVOTUKZOWEE-UHFFFAOYSA-N
MW316.77 g/mol
LogP1.12
Rot. Bonds6

About 4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid

4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid (PubChem CID 43240153) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid
PubChem CID43240153
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid
SMILESCSc1ccc(Cl)c(C(=O)NC(CC(N)=O)C(=O)O)c1
InChIInChI=1S/C12H13ClN2O4S/c1-20-6-2-3-8(13)7(4-6)11(17)15-9(12(18)19)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyIFOQVOTUKZOWEE-UHFFFAOYSA-N
XLogP1.12
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141772
N-[(2R)-1-aminopropan-2-yl]-2-chloro-5-methylsulfanylbenzamide
CID 104872927
(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 107998151
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432180
(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006398
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid (CID 43240153) is 4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid is CSc1ccc(Cl)c(C(=O)NC(CC(N)=O)C(=O)O)c1.
What is the InChIKey of 4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is IFOQVOTUKZOWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-20-6-2-3-8(13)7(4-6)11(17)15-9(12(18)19)5-10(14)16/h2-4,9H,5H2,1H3,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 316.77 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43240153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).