4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid

C12H13F2NO3 — CID 80538601

IUPAC4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-7(12(17)18)2-3-15-11(16)8-4-9(13)6-10(14)5-8/h4-7H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyQYSQFVJQHLHQQO-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.81
Rot. Bonds5

About 4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid

4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80538601) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
PubChem CID80538601
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-7(12(17)18)2-3-15-11(16)8-4-9(13)6-10(14)5-8/h4-7H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyQYSQFVJQHLHQQO-UHFFFAOYSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80538483
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80539032
3,5-difluoro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62658425
4-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 115298591
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
3-fluoro-N-(3-hydroxybutyl)-5-methylbenzamide
CID 115659969
4-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 80539044
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589
4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80537436
2-methyl-4-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 80539325
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid (CID 80538601) is 4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is QYSQFVJQHLHQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7(12(17)18)2-3-15-11(16)8-4-9(13)6-10(14)5-8/h4-7H,2-3H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid?
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).