3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid

C13H18N2O3 — CID 117379207

IUPAC3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid
SMILESCN(C(N)=O)c1cccc(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,11(16)17)8-9-5-4-6-10(7-9)15(3)12(14)18/h4-7H,8H2,1-3H3,(H2,14,18)(H,16,17)
InChIKeyHNGFGEVAYYTQCT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.85
Rot. Bonds4

About 3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid

3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117379207) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid
PubChem CID117379207
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid
SMILESCN(C(N)=O)c1cccc(CC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,11(16)17)8-9-5-4-6-10(7-9)15(3)12(14)18/h4-7H,8H2,1-3H3,(H2,14,18)(H,16,17)
InChIKeyHNGFGEVAYYTQCT-UHFFFAOYSA-N
XLogP1.85
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2-amino-2-methylpropyl)phenyl]-1-methylurea
CID 117316808
3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
CID 117376875
1-[3-(2-hydroxypropyl)phenyl]-1-methylurea
CID 117297751
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
N-[3-(2,2-dimethylpropyl)phenyl]-N,2-dimethylpropanamide
CID 59836578
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113
3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117107885
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
N-[3-(aminomethyl)phenyl]-N-methylacetamide
CID 2760942
N-[3-(2,2-dimethylpropyl)phenyl]acetohydrazide
CID 134419508
4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 115165263

Frequently Asked Questions

What is the IUPAC name of 3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid (CID 117379207) is 3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid is CN(C(N)=O)c1cccc(CC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is HNGFGEVAYYTQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,11(16)17)8-9-5-4-6-10(7-9)15(3)12(14)18/h4-7H,8H2,1-3H3,(H2,14,18)(H,16,17).
What are the key properties of 3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117379207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).