2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

C14H17F3N2O4 — CID 3366669

IUPAC2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(CC(NCCCO)C(=O)O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O4/c15-14(16,17)9-3-1-4-10(7-9)19-12(21)8-11(13(22)23)18-5-2-6-20/h1,3-4,7,11,18,20H,2,5-6,8H2,(H,19,21)(H,22,23)
InChIKeyMLDRPCXTWLFISL-UHFFFAOYSA-N
MW334.29 g/mol
LogP1.46
Rot. Bonds8

About 2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 3366669) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID3366669
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(CC(NCCCO)C(=O)O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O4/c15-14(16,17)9-3-1-4-10(7-9)19-12(21)8-11(13(22)23)18-5-2-6-20/h1,3-4,7,11,18,20H,2,5-6,8H2,(H,19,21)(H,22,23)
InChIKeyMLDRPCXTWLFISL-UHFFFAOYSA-N
XLogP1.46
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of 2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (CID 3366669) is 2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for 2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for 2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is O=C(CC(NCCCO)C(=O)O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is MLDRPCXTWLFISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c15-14(16,17)9-3-1-4-10(7-9)19-12(21)8-11(13(22)23)18-5-2-6-20/h1,3-4,7,11,18,20H,2,5-6,8H2,(H,19,21)(H,22,23).
What are the key properties of 2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 334.29 g/mol, XLogP of 1.46, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 3366669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).