(2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

C16H15F3N2O4 — CID 1297837

IUPAC(2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O4/c17-16(18,19)10-3-1-4-11(7-10)21-14(22)8-13(15(23)24)20-9-12-5-2-6-25-12/h1-7,13,20H,8-9H2,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKeyQBVFPPZJKYXGGZ-ZDUSSCGKSA-N
MW356.30 g/mol
LogP2.87
Rot. Bonds7

About (2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid

(2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (PubChem CID 1297837) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is (2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
PubChem CID1297837
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Name(2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O4/c17-16(18,19)10-3-1-4-11(7-10)21-14(22)8-13(15(23)24)20-9-12-5-2-6-25-12/h1-7,13,20H,8-9H2,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKeyQBVFPPZJKYXGGZ-ZDUSSCGKSA-N
XLogP2.87
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8762528
4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 4860913
2-[furan-2-ylmethyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9333158
N-(furan-2-ylmethyl)-3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 54833538
(2S)-4-(2,4-dimethylanilino)-2-(furan-2-ylmethylamino)-4-oxobutanoic acid
CID 51402578
3-[[2-[4-(furan-2-ylmethylcarbamoyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54843237
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
CID 89006052
CID 89006052
4-(furan-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 6464316
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
N-[1-oxo-3-phenyl-1-[3-(trifluoromethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 112762822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of (2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid (CID 1297837) is (2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for (2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for (2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is QBVFPPZJKYXGGZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c17-16(18,19)10-3-1-4-11(7-10)21-14(22)8-13(15(23)24)20-9-12-5-2-6-25-12/h1-7,13,20H,8-9H2,(H,21,22)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid?
(2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 356.30 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-2-ylmethylamino)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 1297837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).