2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid

C12H13F2NO4 — CID 55076044

IUPAC2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C12H13F2NO4/c1-19-5-4-10(12(17)18)15-11(16)8-6-7(13)2-3-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyCQADOQOBLVWPBM-UHFFFAOYSA-N
MW273.23 g/mol
LogP1.18
Rot. Bonds6

About 2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid

2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid (PubChem CID 55076044) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is 2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
PubChem CID55076044
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C12H13F2NO4/c1-19-5-4-10(12(17)18)15-11(16)8-6-7(13)2-3-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyCQADOQOBLVWPBM-UHFFFAOYSA-N
XLogP1.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120977642
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
2-[[2-(4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62480729
2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 120702531
2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid (CID 55076044) is 2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid?
The InChIKey is CQADOQOBLVWPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-19-5-4-10(12(17)18)15-11(16)8-6-7(13)2-3-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid?
2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid has a molecular weight of 273.23 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorobenzoyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 55076044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).