[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate

C14H17NO7S — CID 8974519

IUPAC[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
SMILESCOC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C14H17NO7S/c1-9(12(16)15-14(18)21-2)22-13(17)11-6-4-5-10(7-11)8-23(3,19)20/h4-7,9H,8H2,1-3H3,(H,15,16,18)/t9-/m1/s1
InChIKeyJQOJJILAZPQSDX-SECBINFHSA-N
MW343.36 g/mol
LogP0.66
Rot. Bonds5

About [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8974519) has the molecular formula C14H17NO7S and a molecular weight of 343.36 g/mol. Its IUPAC name is [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8974519
Molecular FormulaC14H17NO7S
Molecular Weight343.36 g/mol
Exact Mass343.07
IUPAC Name[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
SMILESCOC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C14H17NO7S/c1-9(12(16)15-14(18)21-2)22-13(17)11-6-4-5-10(7-11)8-23(3,19)20/h4-7,9H,8H2,1-3H3,(H,15,16,18)/t9-/m1/s1
InChIKeyJQOJJILAZPQSDX-SECBINFHSA-N
XLogP0.66
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974565
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974758
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974601
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836815
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836907
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 46825905
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974656
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55393607
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836861
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988485
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 8988487

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate (CID 8974519) is [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate is COC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is JQOJJILAZPQSDX-SECBINFHSA-N. The full InChI is InChI=1S/C14H17NO7S/c1-9(12(16)15-14(18)21-2)22-13(17)11-6-4-5-10(7-11)8-23(3,19)20/h4-7,9H,8H2,1-3H3,(H,15,16,18)/t9-/m1/s1.
What are the key properties of [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate?
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 343.36 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8974519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).