4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid

C13H16FNO4 — CID 110834503

IUPAC4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid
SMILESCOc1ccc(CC(=O)NCCCC(=O)O)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-19-10-5-4-9(11(14)8-10)7-12(16)15-6-2-3-13(17)18/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyMBCHSGUZFHLKND-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.36
Rot. Bonds7

About 4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid

4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid (PubChem CID 110834503) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid
PubChem CID110834503
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid
SMILESCOc1ccc(CC(=O)NCCCC(=O)O)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-19-10-5-4-9(11(14)8-10)7-12(16)15-6-2-3-13(17)18/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyMBCHSGUZFHLKND-UHFFFAOYSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834507
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
CID 63362848
5-[[2-(3-methoxyphenyl)acetyl]amino]pentanoic acid
CID 62033755
4-[(2-amino-4-methoxybenzoyl)amino]butanoic acid
CID 80504243
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 20993607
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
5-amino-5-(2-fluoro-4-methoxyphenyl)pentanoic acid
CID 43561605
4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid
CID 122006058
2-[(2-fluoro-4-methoxyphenyl)methylamino]ethylurea
CID 102876604
5-[(4-methoxy-2-methylbenzoyl)amino]pentanoic acid
CID 119234134

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid (CID 110834503) is 4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid is COc1ccc(CC(=O)NCCCC(=O)O)c(F)c1.
What is the InChIKey of 4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid?
The InChIKey is MBCHSGUZFHLKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-19-10-5-4-9(11(14)8-10)7-12(16)15-6-2-3-13(17)18/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid?
4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 110834503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).