(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid

C15H18F3NO4 — CID 151721030

IUPAC(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(Cc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-13(2,3)23-12(22)14(19,11(20)21)8-9-6-4-5-7-10(9)15(16,17)18/h4-7H,8,19H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyRIOSZIGCKAIHFV-AWEZNQCLSA-N
MW333.31 g/mol
LogP2.37
Rot. Bonds4

About (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid

(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid (PubChem CID 151721030) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid
PubChem CID151721030
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(Cc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-13(2,3)23-12(22)14(19,11(20)21)8-9-6-4-5-7-10(9)15(16,17)18/h4-7H,8,19H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyRIOSZIGCKAIHFV-AWEZNQCLSA-N
XLogP2.37
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 86277095
(2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 95475888
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 91623691
[2-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
CID 102335909
2-amino-2-[(3,5-difluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 69297752
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
tert-butyl (2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoate
CID 101249448
3-[2-(2-fluoropropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117349418
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
2,2,2-trifluoroacetic acid;[2-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 162318731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid (CID 151721030) is (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid is CC(C)(C)OC(=O)[C@](N)(Cc1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid?
The InChIKey is RIOSZIGCKAIHFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-13(2,3)23-12(22)14(19,11(20)21)8-9-6-4-5-7-10(9)15(16,17)18/h4-7H,8,19H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid?
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid has a molecular weight of 333.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]propanoic acid is sourced from PubChem (CID 151721030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).