tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate

C28H31F2NO2 — CID 122398606

IUPACtert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](F)c1ccc(F)cc1
InChIInChI=1S/C28H31F2NO2/c1-20(22-13-9-6-10-14-22)31(19-21-11-7-5-8-12-21)26(27(32)33-28(2,3)4)25(30)23-15-17-24(29)18-16-23/h5-18,20,25-26H,19H2,1-4H3/t20-,25+,26+/m1/s1
InChIKeyICYULRLMVDBUMB-BQQUOAEZSA-N
MW451.56 g/mol
LogP6.81
Rot. Bonds8

About tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate

tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate (PubChem CID 122398606) has the molecular formula C28H31F2NO2 and a molecular weight of 451.56 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate
PubChem CID122398606
Molecular FormulaC28H31F2NO2
Molecular Weight451.56 g/mol
Exact Mass451.23
IUPAC Nametert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](F)c1ccc(F)cc1
InChIInChI=1S/C28H31F2NO2/c1-20(22-13-9-6-10-14-22)31(19-21-11-7-5-8-12-21)26(27(32)33-28(2,3)4)25(30)23-15-17-24(29)18-16-23/h5-18,20,25-26H,19H2,1-4H3/t20-,25+,26+/m1/s1
InChIKeyICYULRLMVDBUMB-BQQUOAEZSA-N
XLogP6.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Ethyl 1-[2-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
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(3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one
CID 70697406
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
(S)-2-Benzylamino-3-phenyl-propionic acid tert-butyl ester
CID 10710179
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, diphenylacetate
CID 58689
Glycine, N-cyclohexyl-2-phenyl-N-(phenylacetyl)-, methyl ester
CID 3068540
Glycine, N-benzyl-2-phenyl-N-(phenylacetyl)-, methyl ester
CID 3068541

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate?
The IUPAC name of tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate (CID 122398606) is tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](C(=O)OC(C)(C)C)[C@@H](F)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate?
The InChIKey is ICYULRLMVDBUMB-BQQUOAEZSA-N. The full InChI is InChI=1S/C28H31F2NO2/c1-20(22-13-9-6-10-14-22)31(19-21-11-7-5-8-12-21)26(27(32)33-28(2,3)4)25(30)23-15-17-24(29)18-16-23/h5-18,20,25-26H,19H2,1-4H3/t20-,25+,26+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate?
tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate has a molecular weight of 451.56 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 122398606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).