3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid

C12H15NO6S — CID 156774002

IUPAC3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid
SMILESCCS(=O)(=O)c1ccc(C(COC(N)=O)C(=O)O)cc1
InChIInChI=1S/C12H15NO6S/c1-2-20(17,18)9-5-3-8(4-6-9)10(11(14)15)7-19-12(13)16/h3-6,10H,2,7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyIVMXCKIMHTZUTQ-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.74
Rot. Bonds6

About 3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid

3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid (PubChem CID 156774002) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid
PubChem CID156774002
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid
SMILESCCS(=O)(=O)c1ccc(C(COC(N)=O)C(=O)O)cc1
InChIInChI=1S/C12H15NO6S/c1-2-20(17,18)9-5-3-8(4-6-9)10(11(14)15)7-19-12(13)16/h3-6,10H,2,7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyIVMXCKIMHTZUTQ-UHFFFAOYSA-N
XLogP0.74
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethyl] carbamate;hydrochloride
CID 166644392
amino-(4-ethylsulfonylphenyl)methanol
CID 116939662
amino-(4-ethylsulfonylphenyl)methanethiol
CID 116939510
[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate
CID 175151348
[(1R)-2-(carbamoylamino)-1-(4-ethylsulfonylphenyl)ethyl] carbamate
CID 175360295
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
(1R,2R)-1-amino-1-(4-ethylsulfonylphenyl)propan-2-ol
CID 121290550
[3,3-dimethyl-2-(4-sulfamoylphenyl)butyl] carbamate
CID 172722020
2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid
CID 113428088
2-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 167377603
propyl 4-ethylsulfonylbenzoate
CID 142374823
[3-amino-3-(4-ethylsulfonylphenyl)propyl]-methylcarbamic acid
CID 175154396

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid (CID 156774002) is 3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid is CCS(=O)(=O)c1ccc(C(COC(N)=O)C(=O)O)cc1.
What is the InChIKey of 3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid?
The InChIKey is IVMXCKIMHTZUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-2-20(17,18)9-5-3-8(4-6-9)10(11(14)15)7-19-12(13)16/h3-6,10H,2,7H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid?
3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 156774002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).