4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid

C14H18F2N2O5 — CID 122006058

IUPAC4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid
SMILESCOc1ccc(OC(F)F)c(CNC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C14H18F2N2O5/c1-22-10-4-5-11(23-13(15)16)9(7-10)8-18-14(21)17-6-2-3-12(19)20/h4-5,7,13H,2-3,6,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyBOAQYQAMRDZGDY-UHFFFAOYSA-N
MW332.30 g/mol
LogP1.96
Rot. Bonds9

About 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid

4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid (PubChem CID 122006058) has the molecular formula C14H18F2N2O5 and a molecular weight of 332.30 g/mol. Its IUPAC name is 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid
PubChem CID122006058
Molecular FormulaC14H18F2N2O5
Molecular Weight332.30 g/mol
Exact Mass332.12
IUPAC Name4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid
SMILESCOc1ccc(OC(F)F)c(CNC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C14H18F2N2O5/c1-22-10-4-5-11(23-13(15)16)9(7-10)8-18-14(21)17-6-2-3-12(19)20/h4-5,7,13H,2-3,6,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyBOAQYQAMRDZGDY-UHFFFAOYSA-N
XLogP1.96
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-chloro-2-(difluoromethoxy)phenyl]methylcarbamoylamino]butanoic acid
CID 122004669
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
CID 63362848
3-[[2-(difluoromethoxy)-5-methylphenyl]methylcarbamoylamino]propanoic acid
CID 122006016
(2S)-2-amino-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-methylpentanamide
CID 119816354
N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119816348
4-amino-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-3-methoxybutanamide;hydrochloride
CID 120594092
(2S)-2-amino-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-4-methylpentanamide;hydrochloride
CID 119816353
5-[2-(difluoromethoxy)-5-methoxyanilino]-5-oxopentanoic acid
CID 60940435
1-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122006056
4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834503
3-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1,1,2-trimethylguanidine
CID 86781177
4-[[5-(difluoromethoxy)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122094152

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid (CID 122006058) is 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid is COc1ccc(OC(F)F)c(CNC(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid?
The InChIKey is BOAQYQAMRDZGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O5/c1-22-10-4-5-11(23-13(15)16)9(7-10)8-18-14(21)17-6-2-3-12(19)20/h4-5,7,13H,2-3,6,8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid?
4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid has a molecular weight of 332.30 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122006058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).