tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate

C21H22F3NO3 — CID 146167455

IUPACtert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H22F3NO3/c1-20(2,3)28-19(27)17(14-15-10-6-4-7-11-15)25(21(22,23)24)18(26)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3/t17-/m0/s1
InChIKeyBLQKVSCAGQQODI-KRWDZBQOSA-N
MW393.41 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate

tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate (PubChem CID 146167455) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate
PubChem CID146167455
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Nametert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N(C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H22F3NO3/c1-20(2,3)28-19(27)17(14-15-10-6-4-7-11-15)25(21(22,23)24)18(26)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3/t17-/m0/s1
InChIKeyBLQKVSCAGQQODI-KRWDZBQOSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[carbonofluoridoyl(trifluoromethyl)amino]-3-phenylpropanoate
CID 146167361
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
2-[amino-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-3-phenylpropanoic acid
CID 174370152
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate
CID 175548185

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate (CID 146167455) is tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N(C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate?
The InChIKey is BLQKVSCAGQQODI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-20(2,3)28-19(27)17(14-15-10-6-4-7-11-15)25(21(22,23)24)18(26)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate has a molecular weight of 393.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[benzoyl(trifluoromethyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 146167455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).