2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid

C15H23N3O5S — CID 122074743

IUPAC2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C15H23N3O5S/c1-10(2)17-24(22,23)13-7-5-12(6-8-13)16-15(21)18(4)9-11(3)14(19)20/h5-8,10-11,17H,9H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyXGZORUSEWDGMOW-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.56
Rot. Bonds7

About 2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid (PubChem CID 122074743) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
PubChem CID122074743
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
SMILESCC(C)NS(=O)(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C15H23N3O5S/c1-10(2)17-24(22,23)13-7-5-12(6-8-13)16-15(21)18(4)9-11(3)14(19)20/h5-8,10-11,17H,9H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyXGZORUSEWDGMOW-UHFFFAOYSA-N
XLogP1.56
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid
CID 122076422
1-methyl-1-[(2-methylphenyl)methyl]-3-[4-(propan-2-ylsulfamoyl)phenyl]urea
CID 86987903
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122078901
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
(2R)-2-[benzyl(methyl)amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356689
N,N'-bis[4-(propan-2-ylsulfamoyl)phenyl]nonanediamide
CID 4924725
3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077702
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119269225
2-amino-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 61259711
2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoic acid
CID 64914348
2,2-diphenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 1263402

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid (CID 122074743) is 2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid is CC(C)NS(=O)(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid?
The InChIKey is XGZORUSEWDGMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-10(2)17-24(22,23)13-7-5-12(6-8-13)16-15(21)18(4)9-11(3)14(19)20/h5-8,10-11,17H,9H2,1-4H3,(H,16,21)(H,19,20).
What are the key properties of 2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid has a molecular weight of 357.43 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122074743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).