methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate

C15H22N2O5S — CID 125135704

IUPACmethyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(S(N)(=O)=O)cc(C)c1C)C(C)C
InChIInChI=1S/C15H22N2O5S/c1-8(2)13(15(19)22-5)17-14(18)12-7-11(23(16,20)21)6-9(3)10(12)4/h6-8,13H,1-5H3,(H,17,18)(H2,16,20,21)/t13-/m0/s1
InChIKeyOCNDIDJMKCGFFN-ZDUSSCGKSA-N
MW342.42 g/mol
LogP0.88
Rot. Bonds5

About methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate (PubChem CID 125135704) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate
PubChem CID125135704
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(S(N)(=O)=O)cc(C)c1C)C(C)C
InChIInChI=1S/C15H22N2O5S/c1-8(2)13(15(19)22-5)17-14(18)12-7-11(23(16,20)21)6-9(3)10(12)4/h6-8,13H,1-5H3,(H,17,18)(H2,16,20,21)/t13-/m0/s1
InChIKeyOCNDIDJMKCGFFN-ZDUSSCGKSA-N
XLogP0.88
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethyl-N-(3-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 65387258
N-(1-methoxybutan-2-yl)-2,3-dimethyl-5-sulfamoylbenzamide
CID 65379978
N-(1-cyclopropylethyl)-2,3-dimethyl-5-sulfamoylbenzamide
CID 65389131
2,3-dimethyl-5-sulfamoylbenzamide
CID 65373668
2-fluoro-3-methyl-N-propan-2-yl-5-sulfamoylbenzamide
CID 81478779
methyl 2-[(2-hydroxy-5-methylbenzoyl)amino]-3-methylbutanoate
CID 43386291
3-bromo-N-(3,3-dimethylbutan-2-yl)-2-methyl-5-sulfamoylbenzamide
CID 104830398
methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
CID 80979700
N-(3,3-dimethylbutan-2-yl)-2-fluoro-3-methyl-5-sulfamoylbenzamide
CID 104830380
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
ethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 63840159
methyl 2-[(5-amino-2-methylpyridine-3-carbonyl)amino]-3-methylbutanoate
CID 54917349

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate (CID 125135704) is methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1cc(S(N)(=O)=O)cc(C)c1C)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is OCNDIDJMKCGFFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-8(2)13(15(19)22-5)17-14(18)12-7-11(23(16,20)21)6-9(3)10(12)4/h6-8,13H,1-5H3,(H,17,18)(H2,16,20,21)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 342.42 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 125135704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).