methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate

C11H12F2N2O3 — CID 107120864

IUPACmethyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C11H12F2N2O3/c1-5(11(17)18-2)15-10(16)7-3-6(12)4-8(14)9(7)13/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyVREXSULAWAYIFX-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.84
Rot. Bonds3

About methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate

methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate (PubChem CID 107120864) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate
PubChem CID107120864
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Namemethyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cc(F)cc(N)c1F
InChIInChI=1S/C11H12F2N2O3/c1-5(11(17)18-2)15-10(16)7-3-6(12)4-8(14)9(7)13/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyVREXSULAWAYIFX-UHFFFAOYSA-N
XLogP0.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.84
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

3-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-2,5-difluorobenzamide
CID 107120558
3-amino-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2,5-difluorobenzamide
CID 107121548
methyl (2S)-2-[(3,5-difluorobenzoyl)amino]propanoate
CID 47337377
3-amino-2,5-difluoro-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 107121140
3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 107121447
methyl 2-[(4-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 107015165
3-amino-2,5-difluoro-N-hexan-3-ylbenzamide
CID 107120973
3-amino-2,5-difluoro-N-[1-(2-methylphenyl)ethyl]benzamide
CID 107120653
methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61141421
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
methyl 2-[(2-amino-5-methoxybenzoyl)amino]propanoate
CID 54959759
methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]propanoate
CID 61209553

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate (CID 107120864) is methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate is COC(=O)C(C)NC(=O)c1cc(F)cc(N)c1F.
What is the InChIKey of methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate?
The InChIKey is VREXSULAWAYIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-5(11(17)18-2)15-10(16)7-3-6(12)4-8(14)9(7)13/h3-5H,14H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate?
methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate has a molecular weight of 258.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-2,5-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 107120864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).