3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

C16H26N4O5S — CID 122074836

IUPAC3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C)C(=O)O
InChIInChI=1S/C16H26N4O5S/c1-11(15(21)22)10-20(6)16(23)17-13-9-12(26(24,25)19(4)5)7-8-14(13)18(2)3/h7-9,11H,10H2,1-6H3,(H,17,23)(H,21,22)
InChIKeyDSBLPWKDNSGSJB-UHFFFAOYSA-N
MW386.47 g/mol
LogP1.19
Rot. Bonds7

About 3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122074836) has the molecular formula C16H26N4O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122074836
Molecular FormulaC16H26N4O5S
Molecular Weight386.47 g/mol
Exact Mass386.16
IUPAC Name3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C)C(=O)O
InChIInChI=1S/C16H26N4O5S/c1-11(15(21)22)10-20(6)16(23)17-13-9-12(26(24,25)19(4)5)7-8-14(13)18(2)3/h7-9,11H,10H2,1-6H3,(H,17,23)(H,21,22)
InChIKeyDSBLPWKDNSGSJB-UHFFFAOYSA-N
XLogP1.19
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122009600
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]cyclopropanecarboxamide
CID 78796735
3-amino-N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-3-phenylpropanamide
CID 119949036
2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid
CID 122073897
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119689771
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 31894215
2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid
CID 122076422
N-[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 39975511

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122074836) is 3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C)C(=O)O.
What is the InChIKey of 3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is DSBLPWKDNSGSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O5S/c1-11(15(21)22)10-20(6)16(23)17-13-9-12(26(24,25)19(4)5)7-8-14(13)18(2)3/h7-9,11H,10H2,1-6H3,(H,17,23)(H,21,22).
What are the key properties of 3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 386.47 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-5-(dimethylsulfamoyl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122074836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).