3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid

C14H19FN2O3 — CID 122000714

IUPAC3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
SMILESCC(C)(CNC(=O)NCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O3/c1-14(2,10-3-5-11(15)6-4-10)9-17-13(20)16-8-7-12(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyFQTNNGPQOATSRO-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.88
Rot. Bonds6

About 3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid

3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid (PubChem CID 122000714) has the molecular formula C14H19FN2O3 and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
PubChem CID122000714
Molecular FormulaC14H19FN2O3
Molecular Weight282.32 g/mol
Exact Mass282.14
IUPAC Name3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
SMILESCC(C)(CNC(=O)NCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O3/c1-14(2,10-3-5-11(15)6-4-10)9-17-13(20)16-8-7-12(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyFQTNNGPQOATSRO-UHFFFAOYSA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122011306
1-[2-(4-fluorophenyl)-2-methylpropyl]-3-(3-phenylpropyl)urea
CID 113213370
3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122000298
3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119177515
1-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-morpholin-4-ylethyl)urea
CID 113213344
N-[2-(4-fluorophenyl)-2-methylpropyl]-4-hydroxybutanamide
CID 115163181
methyl 2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142658
methyl 3-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174546
N-[2-(4-fluorophenyl)-2-methylpropyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182483
4-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673501
4-amino-N-[2-(4-fluorophenyl)-2-methylpropyl]butanamide;hydrochloride
CID 119318753
3-[(4-tert-butylphenyl)carbamoylamino]propanoic acid
CID 28510898

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid (CID 122000714) is 3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid is CC(C)(CNC(=O)NCCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid?
The InChIKey is FQTNNGPQOATSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-14(2,10-3-5-11(15)6-4-10)9-17-13(20)16-8-7-12(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid?
3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid has a molecular weight of 282.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122000714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).