3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid

C15H17F3N2O5 — CID 21111788

IUPAC3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)CC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O5/c1-14(2,3)25-13(24)20-10-5-8(15(16,17)18)4-9(6-10)19-11(21)7-12(22)23/h4-6H,7H2,1-3H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyLGKFKAZYKWEBNN-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.47
Rot. Bonds4

About 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid (PubChem CID 21111788) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
PubChem CID21111788
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)CC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O5/c1-14(2,3)25-13(24)20-10-5-8(15(16,17)18)4-9(6-10)19-11(21)7-12(22)23/h4-6H,7H2,1-3H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyLGKFKAZYKWEBNN-UHFFFAOYSA-N
XLogP3.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 117236612
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
CID 147264482
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69314716
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69244869
tert-butyl N-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 86606803
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]cyclopropyl]carbamate
CID 142403499

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid (CID 21111788) is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid is CC(C)(C)OC(=O)Nc1cc(NC(=O)CC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The InChIKey is LGKFKAZYKWEBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c1-14(2,3)25-13(24)20-10-5-8(15(16,17)18)4-9(6-10)19-11(21)7-12(22)23/h4-6H,7H2,1-3H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid?
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid has a molecular weight of 362.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 21111788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).