[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

C12H13ClN2O4S — CID 2638016

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC(N)=O)c1
InChIInChI=1S/C12H13ClN2O4S/c1-6(10(16)15-12(14)18)19-11(17)8-5-7(20-2)3-4-9(8)13/h3-6H,1-2H3,(H3,14,15,16,18)/t6-/m0/s1
InChIKeyCVKSTLQQFJSTQA-LURJTMIESA-N
MW316.77 g/mol
LogP1.80
Rot. Bonds4

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2638016) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID2638016
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC(N)=O)c1
InChIInChI=1S/C12H13ClN2O4S/c1-6(10(16)15-12(14)18)19-11(17)8-5-7(20-2)3-4-9(8)13/h3-6H,1-2H3,(H3,14,15,16,18)/t6-/m0/s1
InChIKeyCVKSTLQQFJSTQA-LURJTMIESA-N
XLogP1.80
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2103450
[1-(carbamoylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 16524612
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 42968560
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012760
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529443
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2363106
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864757
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012914
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012596
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4542283
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
CID 60626647
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 2638001

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (CID 2638016) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC(N)=O)c1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is CVKSTLQQFJSTQA-LURJTMIESA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-6(10(16)15-12(14)18)19-11(17)8-5-7(20-2)3-4-9(8)13/h3-6H,1-2H3,(H3,14,15,16,18)/t6-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 316.77 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2638016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).