methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate

C13H16F2N2O3 — CID 79773150

IUPACmethyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1c(F)ccc(N)c1F)C(C)C
InChIInChI=1S/C13H16F2N2O3/c1-6(2)11(13(19)20-3)17-12(18)9-7(14)4-5-8(16)10(9)15/h4-6,11H,16H2,1-3H3,(H,17,18)
InChIKeyBRXIQFMOGWXFNV-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.47
Rot. Bonds4

About methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate

methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 79773150) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate
PubChem CID79773150
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1c(F)ccc(N)c1F)C(C)C
InChIInChI=1S/C13H16F2N2O3/c1-6(2)11(13(19)20-3)17-12(18)9-7(14)4-5-8(16)10(9)15/h4-6,11H,16H2,1-3H3,(H,17,18)
InChIKeyBRXIQFMOGWXFNV-UHFFFAOYSA-N
XLogP1.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-amino-6-methylbenzoyl)amino]-3-methylbutanoate
CID 43451998
methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
CID 43408111
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
propan-2-yl 3-amino-2,6-difluorobenzoate
CID 79772995
methyl 2-[(2-amino-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 60954752
3-amino-2,6-difluoro-N-(1-phenylpropyl)benzamide
CID 79760394
methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 51681533
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
3-amino-2,6-difluoro-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 79760388
3-amino-2,6-difluoro-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 79772979
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate (CID 79773150) is methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1c(F)ccc(N)c1F)C(C)C.
What is the InChIKey of methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is BRXIQFMOGWXFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-6(2)11(13(19)20-3)17-12(18)9-7(14)4-5-8(16)10(9)15/h4-6,11H,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate?
methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 286.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-2,6-difluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 79773150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).