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

C11H12ClNO3S — CID 2103450

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)O[C@@H](C)C(N)=O)c1
InChIInChI=1S/C11H12ClNO3S/c1-6(10(13)14)16-11(15)8-5-7(17-2)3-4-9(8)12/h3-6H,1-2H3,(H2,13,14)/t6-/m0/s1
InChIKeyHVKWFBFURPLQQN-LURJTMIESA-N
MW273.74 g/mol
LogP2.09
Rot. Bonds4

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

[(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2103450) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID2103450
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)O[C@@H](C)C(N)=O)c1
InChIInChI=1S/C11H12ClNO3S/c1-6(10(13)14)16-11(15)8-5-7(17-2)3-4-9(8)12/h3-6H,1-2H3,(H2,13,14)/t6-/m0/s1
InChIKeyHVKWFBFURPLQQN-LURJTMIESA-N
XLogP2.09
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2638016
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 42968560
(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
CID 22108582
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2363106
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570251
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012760
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012596
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012914
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012685
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 55525147

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (CID 2103450) is [(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)O[C@@H](C)C(N)=O)c1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is HVKWFBFURPLQQN-LURJTMIESA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-6(10(13)14)16-11(15)8-5-7(17-2)3-4-9(8)12/h3-6H,1-2H3,(H2,13,14)/t6-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 273.74 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2103450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).