3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

C15H23N3O5S — CID 122009600

IUPAC3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCc1cccc(S(=O)(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C15H23N3O5S/c1-11(14(19)20)10-18(4)15(21)16-9-12-6-5-7-13(8-12)24(22,23)17(2)3/h5-8,11H,9-10H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyTYRZIDMXBBRSAO-UHFFFAOYSA-N
MW357.43 g/mol
LogP0.80
Rot. Bonds7

About 3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122009600) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122009600
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCc1cccc(S(=O)(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C15H23N3O5S/c1-11(14(19)20)10-18(4)15(21)16-9-12-6-5-7-13(8-12)24(22,23)17(2)3/h5-8,11H,9-10H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyTYRZIDMXBBRSAO-UHFFFAOYSA-N
XLogP0.80
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122074836
1-(2-cyanopropyl)-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 51084556
1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 94171885
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62994020
3-[(2,2-dimethylhydrazinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114280117
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122002239
2-chloro-5-(dimethylsulfamoyl)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
CID 30839055
3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122009244

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122009600) is 3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCc1cccc(S(=O)(=O)N(C)C)c1)C(=O)O.
What is the InChIKey of 3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is TYRZIDMXBBRSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-11(14(19)20)10-18(4)15(21)16-9-12-6-5-7-13(8-12)24(22,23)17(2)3/h5-8,11H,9-10H2,1-4H3,(H,16,21)(H,19,20).
What are the key properties of 3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 357.43 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122009600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).