(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H18F3NO4 — CID 57367743

IUPAC(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](Cc1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-13(2,3)23-12(22)19-14(11(20)21,15(16,17)18)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKeyPJYPLGBQWKXTEG-AWEZNQCLSA-N
MW333.31 g/mol
LogP3.14
Rot. Bonds4

About (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 57367743) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID57367743
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](Cc1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-13(2,3)23-12(22)19-14(11(20)21,15(16,17)18)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKeyPJYPLGBQWKXTEG-AWEZNQCLSA-N
XLogP3.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
CID 68787554
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
tert-butyl N-[2-(oxiran-2-yl)-1-phenylpropan-2-yl]carbamate
CID 87172993
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid
CID 121398935
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate
CID 135010267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 57367743) is (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@](Cc1ccccc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is PJYPLGBQWKXTEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-13(2,3)23-12(22)19-14(11(20)21,15(16,17)18)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,19,22)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 333.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 57367743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).