3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid

C15H21FN2O4 — CID 122004565

IUPAC3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(CNC(=O)N(C)CC(C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O4/c1-10(14(19)20)9-18(2)15(21)17-8-13(22-3)11-4-6-12(16)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQMACAFMAKBMXJZ-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.88
Rot. Bonds7

About 3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122004565) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122004565
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOC(CNC(=O)N(C)CC(C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C15H21FN2O4/c1-10(14(19)20)9-18(2)15(21)17-8-13(22-3)11-4-6-12(16)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQMACAFMAKBMXJZ-UHFFFAOYSA-N
XLogP1.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylbutanamide
CID 120502200
2-methyl-3-[methyl(2-phenoxypropylcarbamoyl)amino]propanoic acid
CID 122002162
2-methyl-3-[methyl-[2-(4-methylphenoxy)propylcarbamoyl]amino]propanoic acid
CID 122004108
4-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]pentanamide;hydrochloride
CID 120563946
2-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]-3-methylpentanamide
CID 119817621
4-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]butanamide
CID 119343022
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004022
2-methyl-3-[methyl(2-methylbutylcarbamoyl)amino]propanoic acid
CID 62692283
2-amino-N-[2-(4-fluorophenyl)-2-methoxyethyl]-3-methoxypropanamide;hydrochloride
CID 120991420
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111509469

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122004565) is 3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid is COC(CNC(=O)N(C)CC(C)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is QMACAFMAKBMXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-10(14(19)20)9-18(2)15(21)17-8-13(22-3)11-4-6-12(16)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 312.34 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122004565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).