4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid

C15H21FN2O4 — CID 122008717

IUPAC4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid
SMILESCOC(c1ccc(F)cc1)C(C)NC(=O)NCCCC(=O)O
InChIInChI=1S/C15H21FN2O4/c1-10(18-15(21)17-9-3-4-13(19)20)14(22-2)11-5-7-12(16)8-6-11/h5-8,10,14H,3-4,9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyDVOPCQGILILMKP-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.07
Rot. Bonds8

About 4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid

4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid (PubChem CID 122008717) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid
PubChem CID122008717
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid
SMILESCOC(c1ccc(F)cc1)C(C)NC(=O)NCCCC(=O)O
InChIInChI=1S/C15H21FN2O4/c1-10(18-15(21)17-9-3-4-13(19)20)14(22-2)11-5-7-12(16)8-6-11/h5-8,10,14H,3-4,9H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyDVOPCQGILILMKP-UHFFFAOYSA-N
XLogP2.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoylamino]propanoic acid
CID 122002849
4-[[(3R)-3-(4-fluorophenyl)butanoyl]amino]butanoic acid
CID 99849251
4-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120513410
4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid
CID 122011640
4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122008720
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
1-[1-(4-fluorophenyl)-2-methylpropyl]-3-(3-methoxypropyl)urea
CID 47139588
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-methylbutan-2-yl)urea
CID 110893315
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520
3-[(4-acetylphenyl)sulfonylamino]-N-[(1S,2R)-1-(4-fluorophenyl)-1-methoxypropan-2-yl]propanamide
CID 97255673
7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid
CID 119227583
(2S,4S)-N-[1-(4-fluorophenyl)-1-methoxypropan-2-yl]-2-methylpiperidine-4-carboxamide
CID 120641102

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid (CID 122008717) is 4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid is COC(c1ccc(F)cc1)C(C)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is DVOPCQGILILMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-10(18-15(21)17-9-3-4-13(19)20)14(22-2)11-5-7-12(16)8-6-11/h5-8,10,14H,3-4,9H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid?
4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 312.34 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-1-methoxypropan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122008717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).