tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate

C28H32FNO2 — CID 11293421

IUPACtert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](c1ccccc1)[C@H](F)C(=O)OC(C)(C)C
InChIInChI=1S/C28H32FNO2/c1-21(23-16-10-6-11-17-23)30(20-22-14-8-5-9-15-22)26(24-18-12-7-13-19-24)25(29)27(31)32-28(2,3)4/h5-19,21,25-26H,20H2,1-4H3/t21-,25-,26-/m0/s1
InChIKeyQOGYNPMFPNGYRH-MZBJOSPHSA-N
MW433.57 g/mol
LogP6.67
Rot. Bonds8

About tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate (PubChem CID 11293421) has the molecular formula C28H32FNO2 and a molecular weight of 433.57 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
PubChem CID11293421
Molecular FormulaC28H32FNO2
Molecular Weight433.57 g/mol
Exact Mass433.24
IUPAC Nametert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](c1ccccc1)[C@H](F)C(=O)OC(C)(C)C
InChIInChI=1S/C28H32FNO2/c1-21(23-16-10-6-11-17-23)30(20-22-14-8-5-9-15-22)26(24-18-12-7-13-19-24)25(29)27(31)32-28(2,3)4/h5-19,21,25-26H,20H2,1-4H3/t21-,25-,26-/m0/s1
InChIKeyQOGYNPMFPNGYRH-MZBJOSPHSA-N
XLogP6.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-Piperidinol, 1-benzyl-2,2,6,6-tetramethyl-, hydrocinnamate
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1-Piperidinepropionic acid, beta-phenyl-, methyl ester
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Ammonium, diethyl(alpha-(hydroxymethyl)benzyl)methyl-, bromide, diphenylacetate
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(3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one
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Methyl 2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
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Diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
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ethyl (2R,3R)-1-benzhydryl-3-phenylaziridine-2-carboxylate
CID 10882844
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CID 11068488

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate (CID 11293421) is tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](c1ccccc1)[C@H](F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate?
The InChIKey is QOGYNPMFPNGYRH-MZBJOSPHSA-N. The full InChI is InChI=1S/C28H32FNO2/c1-21(23-16-10-6-11-17-23)30(20-22-14-8-5-9-15-22)26(24-18-12-7-13-19-24)25(29)27(31)32-28(2,3)4/h5-19,21,25-26H,20H2,1-4H3/t21-,25-,26-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate?
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate has a molecular weight of 433.57 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate is sourced from PubChem (CID 11293421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).