(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C16H19ClF3NO4 — CID 68590899

IUPAC(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H19ClF3NO4/c1-15(2,3)25-12(22)7-9(14(23)24)4-8-5-10(16(18,19)20)13(21)11(17)6-8/h5-6,9H,4,7,21H2,1-3H3,(H,23,24)
InChIKeyHZUWKUKYEWVFGU-UHFFFAOYSA-N
MW381.78 g/mol
LogP3.92
Rot. Bonds5

About (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 68590899) has the molecular formula C16H19ClF3NO4 and a molecular weight of 381.78 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID68590899
Molecular FormulaC16H19ClF3NO4
Molecular Weight381.78 g/mol
Exact Mass381.10
IUPAC Name(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H19ClF3NO4/c1-15(2,3)25-12(22)7-9(14(23)24)4-8-5-10(16(18,19)20)13(21)11(17)6-8/h5-6,9H,4,7,21H2,1-3H3,(H,23,24)
InChIKeyHZUWKUKYEWVFGU-UHFFFAOYSA-N
XLogP3.92
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 68590899) is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CC(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is HZUWKUKYEWVFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3NO4/c1-15(2,3)25-12(22)7-9(14(23)24)4-8-5-10(16(18,19)20)13(21)11(17)6-8/h5-6,9H,4,7,21H2,1-3H3,(H,23,24).
What are the key properties of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 381.78 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 68590899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).