2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid

C12H14F2N2O3 — CID 64679134

IUPAC2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid
SMILESCC(C)(N)CC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H14F2N2O3/c1-12(2,15)5-10(17)16-9-4-8(14)7(13)3-6(9)11(18)19/h3-4H,5,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNNMSOOXLBZPKCD-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.73
Rot. Bonds4

About 2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid

2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid (PubChem CID 64679134) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid
PubChem CID64679134
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid
SMILESCC(C)(N)CC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H14F2N2O3/c1-12(2,15)5-10(17)16-9-4-8(14)7(13)3-6(9)11(18)19/h3-4H,5,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNNMSOOXLBZPKCD-UHFFFAOYSA-N
XLogP1.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid
CID 62866091
4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 62865365
4,5-difluoro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 62865537
2-(2,2-dimethylbutanoylamino)-4,5-difluorobenzoic acid
CID 62867491
3-amino-N-(2,3-difluorophenyl)-3-methylbutanamide
CID 64678372
3-amino-N-(3-fluoro-2-methylphenyl)-3-methylbutanamide
CID 64678036
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
4,5-difluoro-2-hydrazinylbenzoic acid
CID 83235980
5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 64676851
4,5-difluoro-2-[4-(propan-2-ylamino)butanoylamino]benzoic acid
CID 62866446
3-amino-N-(2,6-difluorophenyl)-3-methylbutanamide
CID 64684364
2-[[2-(cyclopropylmethylamino)acetyl]amino]-4,5-difluorobenzoic acid
CID 62866271

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid (CID 64679134) is 2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid is CC(C)(N)CC(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid?
The InChIKey is NNMSOOXLBZPKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-12(2,15)5-10(17)16-9-4-8(14)7(13)3-6(9)11(18)19/h3-4H,5,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid?
2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid has a molecular weight of 272.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-methylbutanoyl)amino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 64679134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).