[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C22H27N3O6S — CID 55935471

IUPAC[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)C(C)C)cc1
InChIInChI=1S/C22H27N3O6S/c1-13(2)19(25-21(27)16-10-8-14(3)9-11-16)22(28)31-15(4)20(26)24-17-6-5-7-18(12-17)32(23,29)30/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)(H2,23,29,30)/t15?,19-/m0/s1
InChIKeyZEKIHHJJWXCRDZ-FUBQLUNQSA-N
MW461.54 g/mol
LogP1.97
Rot. Bonds8

About [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 55935471) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID55935471
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)C(C)C)cc1
InChIInChI=1S/C22H27N3O6S/c1-13(2)19(25-21(27)16-10-8-14(3)9-11-16)22(28)31-15(4)20(26)24-17-6-5-7-18(12-17)32(23,29)30/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)(H2,23,29,30)/t15?,19-/m0/s1
InChIKeyZEKIHHJJWXCRDZ-FUBQLUNQSA-N
XLogP1.97
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55343497
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 41153036
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3956797
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606236
N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 2709764
2-chloro-N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide
CID 9068604
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 112789190
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564655
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55937349
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305619
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732520

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 55935471) is [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)C(C)C)cc1.
What is the InChIKey of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is ZEKIHHJJWXCRDZ-FUBQLUNQSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-13(2)19(25-21(27)16-10-8-14(3)9-11-16)22(28)31-15(4)20(26)24-17-6-5-7-18(12-17)32(23,29)30/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)(H2,23,29,30)/t15?,19-/m0/s1.
What are the key properties of [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 461.54 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55935471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).