4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid

C15H21FN2O3 — CID 62995451

IUPAC4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid
SMILESCC(Cc1ccc(F)cc1)NC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-11(10-12-5-7-13(16)8-6-12)17-15(21)18(2)9-3-4-14(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyABXFNRFXOVBGOS-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.26
Rot. Bonds7

About 4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid

4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid (PubChem CID 62995451) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid
PubChem CID62995451
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid
SMILESCC(Cc1ccc(F)cc1)NC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C15H21FN2O3/c1-11(10-12-5-7-13(16)8-6-12)17-15(21)18(2)9-3-4-14(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyABXFNRFXOVBGOS-UHFFFAOYSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2R)-1-(4-fluorophenyl)propan-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 97223641
4-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]butanoic acid
CID 63292151
(2S)-2-[[[(5S)-5-carboxy-5-[(4-fluorophenyl)methylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71270693
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
4-chloro-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
CID 63308194
2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid
CID 62997070
(3S)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]-3,4-dimethylpentanamide
CID 95213981
5-[[methyl(3-methylbutyl)carbamoyl]amino]hexanoic acid
CID 82848330
4-[3,3-dimethylbutan-2-ylcarbamoyl(methyl)amino]butanoic acid
CID 104829242
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]propanamide
CID 78919872
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid (CID 62995451) is 4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid is CC(Cc1ccc(F)cc1)NC(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid?
The InChIKey is ABXFNRFXOVBGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-11(10-12-5-7-13(16)8-6-12)17-15(21)18(2)9-3-4-14(19)20/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid?
4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)propan-2-ylcarbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 62995451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).