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

C22H27N3O6S — CID 41153036

IUPAC[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIInChI=1S/C22H27N3O6S/c1-13(2)19(25-21(27)18-8-6-5-7-14(18)3)22(28)31-15(4)20(26)24-16-9-11-17(12-10-16)32(23,29)30/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)(H2,23,29,30)/t15-,19-/m0/s1
InChIKeyLGKYEYXSLSCHOE-KXBFYZLASA-N
MW461.54 g/mol
LogP1.97
Rot. Bonds8

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

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 41153036) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID41153036
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIInChI=1S/C22H27N3O6S/c1-13(2)19(25-21(27)18-8-6-5-7-14(18)3)22(28)31-15(4)20(26)24-16-9-11-17(12-10-16)32(23,29)30/h5-13,15,19H,1-4H3,(H,24,26)(H,25,27)(H2,23,29,30)/t15-,19-/m0/s1
InChIKeyLGKYEYXSLSCHOE-KXBFYZLASA-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 [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564655
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26194169
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573360
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531958
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]benzamide
CID 9034878
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565676
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564796
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847924
2-methyl-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51149358
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 41153036) is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is Cc1ccccc1C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C.
What is the InChIKey of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is LGKYEYXSLSCHOE-KXBFYZLASA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-13(2)19(25-21(27)18-8-6-5-7-14(18)3)22(28)31-15(4)20(26)24-16-9-11-17(12-10-16)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 [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-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 [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 41153036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).