[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate

C14H18N2O5S — CID 11927055

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1[S@@](C)=O
InChIInChI=1S/C14H18N2O5S/c1-4-15-14(19)16-12(17)9(2)21-13(18)10-7-5-6-8-11(10)22(3)20/h5-9H,4H2,1-3H3,(H2,15,16,17,19)/t9-,22+/m0/s1
InChIKeyQCDWDRVXTAMZGQ-GTUYJWLHSA-N
MW326.37 g/mol
LogP0.81
Rot. Bonds5

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11927055) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11927055
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1[S@@](C)=O
InChIInChI=1S/C14H18N2O5S/c1-4-15-14(19)16-12(17)9(2)21-13(18)10-7-5-6-8-11(10)22(3)20/h5-9H,4H2,1-3H3,(H2,15,16,17,19)/t9-,22+/m0/s1
InChIKeyQCDWDRVXTAMZGQ-GTUYJWLHSA-N
XLogP0.81
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfinylbenzoate
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[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
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[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
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[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
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[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
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CID 11927197
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927133
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
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[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate (CID 11927055) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate is CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1[S@@](C)=O.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is QCDWDRVXTAMZGQ-GTUYJWLHSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-4-15-14(19)16-12(17)9(2)21-13(18)10-7-5-6-8-11(10)22(3)20/h5-9H,4H2,1-3H3,(H2,15,16,17,19)/t9-,22+/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 326.37 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).