dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate

C24H25FN2O8 — CID 55926713

IUPACdimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C24H25FN2O8/c1-13(2)20(27-21(29)17-7-5-6-8-18(17)25)24(32)35-12-19(28)26-16-10-14(22(30)33-3)9-15(11-16)23(31)34-4/h5-11,13,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t20-/m0/s1
InChIKeyRCZTWEUFNDCNSH-FQEVSTJZSA-N
MW488.47 g/mol
LogP2.34
Rot. Bonds9

About dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55926713) has the molecular formula C24H25FN2O8 and a molecular weight of 488.47 g/mol. Its IUPAC name is dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
PubChem CID55926713
Molecular FormulaC24H25FN2O8
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC Namedimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C24H25FN2O8/c1-13(2)20(27-21(29)17-7-5-6-8-18(17)25)24(32)35-12-19(28)26-16-10-14(22(30)33-3)9-15(11-16)23(31)34-4/h5-11,13,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t20-/m0/s1
InChIKeyRCZTWEUFNDCNSH-FQEVSTJZSA-N
XLogP2.34
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567377
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
[2-(3-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728934
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42969266
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42898307
dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 55315340
methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
CID 8556854
methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxymethyl]furan-3-carboxylate
CID 55928864

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate (CID 55926713) is dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is RCZTWEUFNDCNSH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25FN2O8/c1-13(2)20(27-21(29)17-7-5-6-8-18(17)25)24(32)35-12-19(28)26-16-10-14(22(30)33-3)9-15(11-16)23(31)34-4/h5-11,13,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t20-/m0/s1.
What are the key properties of dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 488.47 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55926713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).