3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

C14H18F2N2O3 — CID 122011279

IUPAC3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-9(13(19)20)8-18(2)14(21)17-6-5-10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyRBIUGEVDJHTSPI-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.87
Rot. Bonds6

About 3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122011279) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122011279
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H18F2N2O3/c1-9(13(19)20)8-18(2)14(21)17-6-5-10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyRBIUGEVDJHTSPI-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
3-[2-(1H-indol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013332
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 64530195
3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005961
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603517
3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008969
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 51274165

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122011279) is 3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCCc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is RBIUGEVDJHTSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-9(13(19)20)8-18(2)14(21)17-6-5-10-3-4-11(15)12(16)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122011279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).