(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid

C15H18F3NO4 — CID 91003614

IUPAC(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-13(2,3)23-12(22)14(19,11(20)21)8-9-4-6-10(7-5-9)15(16,17)18/h4-7H,8,19H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyRDIZQXGXLJATEI-AWEZNQCLSA-N
MW333.31 g/mol
LogP2.37
Rot. Bonds4

About (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid

(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid (PubChem CID 91003614) 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-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
PubChem CID91003614
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-13(2,3)23-12(22)14(19,11(20)21)8-9-4-6-10(7-5-9)15(16,17)18/h4-7H,8,19H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyRDIZQXGXLJATEI-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-Amino-2-benzylmalonic acid
CID 409314
Diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 3120443
2-Fluoro-alpha-methyl-L-phenylalanine
CID 14605998
(S)-2-Amino-2-benzyl-3,3-difluoropropionic acid
CID 11816739
alpha-(Trifluoromethyl)-L-phenylalanine
CID 14205533
tert-Butyl 4-(trifluoromethyl)-D-phenylalaninate
CID 44754803
alpha-(Difluoromethyl)phenylalanine
CID 10560616
4-Fluoro-alpha-methyl-D-phenylalanine
CID 14606002
alpha-Methyl-D-3-fluorophenylalanine
CID 69746680
alpha-methyl-D-2-Fluorophe
CID 93694064
Ethyl 2-amino-2-benzyl-3,3,3-trifluoro-propanoate
CID 11173027
(2S)-2-amino-2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135054167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid (CID 91003614) is (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid is CC(C)(C)OC(=O)[C@](N)(Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
The InChIKey is RDIZQXGXLJATEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-13(2,3)23-12(22)14(19,11(20)21)8-9-4-6-10(7-5-9)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-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid?
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid is sourced from PubChem (CID 91003614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).