4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid

C13H16FNO4 — CID 110834525

IUPAC4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
SMILESCOc1cc(CC(=O)NCCCC(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4/c1-19-11-7-9(4-5-10(11)14)8-12(16)15-6-2-3-13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyBXBBHDOOTAEVPT-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.36
Rot. Bonds7

About 4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid

4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid (PubChem CID 110834525) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
PubChem CID110834525
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
SMILESCOc1cc(CC(=O)NCCCC(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4/c1-19-11-7-9(4-5-10(11)14)8-12(16)15-6-2-3-13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyBXBBHDOOTAEVPT-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

6-[(4-fluoro-3-methoxybenzoyl)amino]hexanoic acid
CID 81283430
3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834529
4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834503
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 110766984
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
2-(3,4-dimethoxyphenyl)-N-[3-(methylamino)propyl]acetamide
CID 43600817
2-(4-chlorophenyl)-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]acetamide
CID 108575203
5-[[2-(3-methoxyphenyl)acetyl]amino]pentanoic acid
CID 62033755
7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid
CID 120524041
2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242624
3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid
CID 67531566
N-(2-aminoethyl)-2-(3-methoxy-4-methylphenyl)acetamide;hydrochloride
CID 119383063

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid (CID 110834525) is 4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid is COc1cc(CC(=O)NCCCC(=O)O)ccc1F.
What is the InChIKey of 4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid?
The InChIKey is BXBBHDOOTAEVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-19-11-7-9(4-5-10(11)14)8-12(16)15-6-2-3-13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid?
4-[[2-(4-fluoro-3-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-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 110834525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).