4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid

C15H20F2N2O4 — CID 122089327

IUPAC4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid
SMILESCC(C)(C)Oc1c(F)cc(NC(=O)NCCCC(=O)O)cc1F
InChIInChI=1S/C15H20F2N2O4/c1-15(2,3)23-13-10(16)7-9(8-11(13)17)19-14(22)18-6-4-5-12(20)21/h7-8H,4-6H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyJVKARJZIRVENDU-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.13
Rot. Bonds6

About 4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid

4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid (PubChem CID 122089327) has the molecular formula C15H20F2N2O4 and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid
PubChem CID122089327
Molecular FormulaC15H20F2N2O4
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid
SMILESCC(C)(C)Oc1c(F)cc(NC(=O)NCCCC(=O)O)cc1F
InChIInChI=1S/C15H20F2N2O4/c1-15(2,3)23-13-10(16)7-9(8-11(13)17)19-14(22)18-6-4-5-12(20)21/h7-8H,4-6H2,1-3H3,(H,20,21)(H2,18,19,22)
InChIKeyJVKARJZIRVENDU-UHFFFAOYSA-N
XLogP3.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.13
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

4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
CID 122078626
4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid
CID 108895385
6-[(3,5-difluorophenyl)carbamoylamino]hexanoic acid
CID 61189558
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
CID 122093225
4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]propanoic acid
CID 98035192
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493
N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-2-ethoxyacetamide
CID 75502045
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid (CID 122089327) is 4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid is CC(C)(C)Oc1c(F)cc(NC(=O)NCCCC(=O)O)cc1F.
What is the InChIKey of 4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid?
The InChIKey is JVKARJZIRVENDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O4/c1-15(2,3)23-13-10(16)7-9(8-11(13)17)19-14(22)18-6-4-5-12(20)21/h7-8H,4-6H2,1-3H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid?
4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid has a molecular weight of 330.33 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122089327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).