3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid

C15H17F3N2O5 — CID 68816668

IUPAC3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)c1cc(N(N)C(=O)CC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O5/c1-14(2,3)25-13(24)8-4-9(15(16,17)18)6-10(5-8)20(19)11(21)7-12(22)23/h4-6H,7,19H2,1-3H3,(H,22,23)
InChIKeyYTGSKKVGEIKWFL-UHFFFAOYSA-N
MW362.30 g/mol
LogP2.34
Rot. Bonds4

About 3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid

3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid (PubChem CID 68816668) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is 3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
PubChem CID68816668
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)c1cc(N(N)C(=O)CC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O5/c1-14(2,3)25-13(24)8-4-9(15(16,17)18)6-10(5-8)20(19)11(21)7-12(22)23/h4-6H,7,19H2,1-3H3,(H,22,23)
InChIKeyYTGSKKVGEIKWFL-UHFFFAOYSA-N
XLogP2.34
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(cyanomethyl)-5-(trifluoromethyl)benzoate
CID 163355966
1-amino-1-[3-[amino(carbamoyl)amino]-5-(trifluoromethyl)phenyl]urea
CID 174385419
1,3-diamino-1-[3,5-bis(trifluoromethyl)phenyl]urea
CID 138738964
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21111788
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(trifluoromethyl)benzoic acid
CID 59439411
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
CID 69067890

Frequently Asked Questions

What is the IUPAC name of 3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid (CID 68816668) is 3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid is CC(C)(C)OC(=O)c1cc(N(N)C(=O)CC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The InChIKey is YTGSKKVGEIKWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c1-14(2,3)25-13(24)8-4-9(15(16,17)18)6-10(5-8)20(19)11(21)7-12(22)23/h4-6H,7,19H2,1-3H3,(H,22,23).
What are the key properties of 3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid has a molecular weight of 362.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 68816668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).