3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid

C15H21FN2O4 — CID 122088326

IUPAC3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc(F)cc1OC(C)(C)C
InChIInChI=1S/C15H21FN2O4/c1-15(2,3)22-12-9-10(16)5-6-11(12)17-14(21)18(4)8-7-13(19)20/h5-6,9H,7-8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyBXJOOPGPWRKZJV-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.94
Rot. Bonds5

About 3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid

3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122088326) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid
PubChem CID122088326
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc(F)cc1OC(C)(C)C
InChIInChI=1S/C15H21FN2O4/c1-15(2,3)22-12-9-10(16)5-6-11(12)17-14(21)18(4)8-7-13(19)20/h5-6,9H,7-8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyBXJOOPGPWRKZJV-UHFFFAOYSA-N
XLogP2.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]amino]propanoic acid
CID 122084828
3-[(4-fluoro-2-morpholin-4-ylphenyl)carbamoyl-methylamino]propanoic acid
CID 122095228
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
3-[2-(cyclopropylmethoxy)-4-fluorophenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111453687
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
3-[tert-butyl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]propanoic acid
CID 107529783
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
2-[ethyl-[(4-fluoro-2-methoxyphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62822555
3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 66477759
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid (CID 122088326) is 3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ccc(F)cc1OC(C)(C)C.
What is the InChIKey of 3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is BXJOOPGPWRKZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-15(2,3)22-12-9-10(16)5-6-11(12)17-14(21)18(4)8-7-13(19)20/h5-6,9H,7-8H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid?
3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 312.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122088326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).