2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid

C16H23N3O5S — CID 122076422

IUPAC2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid
SMILESC=CCN(C)S(=O)(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C16H23N3O5S/c1-5-10-19(4)25(23,24)14-8-6-13(7-9-14)17-16(22)18(3)11-12(2)15(20)21/h5-9,12H,1,10-11H2,2-4H3,(H,17,22)(H,20,21)
InChIKeyZZJPNPOUMIDZFQ-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.68
Rot. Bonds8

About 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid (PubChem CID 122076422) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid
PubChem CID122076422
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid
SMILESC=CCN(C)S(=O)(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C16H23N3O5S/c1-5-10-19(4)25(23,24)14-8-6-13(7-9-14)17-16(22)18(3)11-12(2)15(20)21/h5-9,12H,1,10-11H2,2-4H3,(H,17,22)(H,20,21)
InChIKeyZZJPNPOUMIDZFQ-UHFFFAOYSA-N
XLogP1.68
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid 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

3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077702
2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122074743
1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea
CID 94756092
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122074836
2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122078901
N-[4-[2-aminopropyl(methyl)sulfamoyl]phenyl]acetamide
CID 63766968
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-[methyl(prop-2-enyl)sulfamoyl]anilino]acetamide
CID 60536570
3-[4-[methoxy(methyl)sulfamoyl]phenyl]-1,1-bis(2-methylpropyl)urea
CID 51118606
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid (CID 122076422) is 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid is C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid?
The InChIKey is ZZJPNPOUMIDZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-5-10-19(4)25(23,24)14-8-6-13(7-9-14)17-16(22)18(3)11-12(2)15(20)21/h5-9,12H,1,10-11H2,2-4H3,(H,17,22)(H,20,21).
What are the key properties of 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid has a molecular weight of 369.44 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122076422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).