2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

C13H17FN2O3 — CID 62820214

IUPAC2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)NCc1ccc(F)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-13(2,11(17)18)16(3)12(19)15-8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyOROPIVMDKJBCHH-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.83
Rot. Bonds4

About 2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62820214) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID62820214
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)NCc1ccc(F)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-13(2,11(17)18)16(3)12(19)15-8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyOROPIVMDKJBCHH-UHFFFAOYSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62820601
2-[[(4-fluorophenyl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
CID 62821658
1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
CID 3851579
2-methyl-2-[methyl-[(1-methylpyrazol-4-yl)methylcarbamoyl]amino]propanoic acid
CID 62820296
1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119200329
2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81222834
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
N'-[(4-fluorophenyl)methyl]-2,2-dimethylbutanediamide
CID 21268066
2-methyl-2-[methyl(2-pyridin-4-ylethylcarbamoyl)amino]propanoic acid
CID 62821295
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
2,2-diethyl-4-[(4-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43397365

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 62820214) is 2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)NCc1ccc(F)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is OROPIVMDKJBCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2,11(17)18)16(3)12(19)15-8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62820214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).