2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid

C13H17FN2O3 — CID 62997070

IUPAC2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid
SMILESCC(Cc1ccc(F)cc1)NC(=O)NC(C)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(7-10-3-5-11(14)6-4-10)15-13(19)16-9(2)12(17)18/h3-6,8-9H,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyBNEPVITUQFNNKX-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.53
Rot. Bonds5

About 2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid

2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid (PubChem CID 62997070) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid
PubChem CID62997070
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid
SMILESCC(Cc1ccc(F)cc1)NC(=O)NC(C)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(7-10-3-5-11(14)6-4-10)15-13(19)16-9(2)12(17)18/h3-6,8-9H,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyBNEPVITUQFNNKX-UHFFFAOYSA-N
XLogP1.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839824
4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839823
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 95969358
(2S)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 63009308
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012581
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]propanamide
CID 78919872
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
1-cyclohexyl-3-[1-(4-fluorophenyl)propan-2-yl]urea
CID 115588349
(3S)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]-3,4-dimethylpentanamide
CID 95213981
2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
CID 62994798

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid (CID 62997070) is 2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid is CC(Cc1ccc(F)cc1)NC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid?
The InChIKey is BNEPVITUQFNNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(7-10-3-5-11(14)6-4-10)15-13(19)16-9(2)12(17)18/h3-6,8-9H,7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid?
2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid is sourced from PubChem (CID 62997070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).