[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate

C19H22N2O6S — CID 9139387

IUPAC[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C19H22N2O6S/c1-13-4-3-5-16(12-13)26-11-10-18(22)27-14(2)19(23)21-15-6-8-17(9-7-15)28(20,24)25/h3-9,12,14H,10-11H2,1-2H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1
InChIKeyFVLDFWBDONCODR-AWEZNQCLSA-N
MW406.46 g/mol
LogP1.98
Rot. Bonds8

About [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate (PubChem CID 9139387) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate
PubChem CID9139387
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C19H22N2O6S/c1-13-4-3-5-16(12-13)26-11-10-18(22)27-14(2)19(23)21-15-6-8-17(9-7-15)28(20,24)25/h3-9,12,14H,10-11H2,1-2H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1
InChIKeyFVLDFWBDONCODR-AWEZNQCLSA-N
XLogP1.98
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840308
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914750
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8922985
[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 42972484
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pentanoate
CID 7790407
2-(3-methylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 675979
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139385
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139404
(2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 26430195
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139334

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate?
The IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate (CID 9139387) is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate is Cc1cccc(OCCC(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate?
The InChIKey is FVLDFWBDONCODR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-13-4-3-5-16(12-13)26-11-10-18(22)27-14(2)19(23)21-15-6-8-17(9-7-15)28(20,24)25/h3-9,12,14H,10-11H2,1-2H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate?
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate has a molecular weight of 406.46 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate is sourced from PubChem (CID 9139387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).