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

C28H32FNO2 — CID 57120104

IUPACtert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C28H32FNO2/c1-21(23-14-9-6-10-15-23)30(20-22-12-7-5-8-13-22)26(19-27(31)32-28(2,3)4)24-16-11-17-25(29)18-24/h5-18,21,26H,19-20H2,1-4H3/t21-,26+/m1/s1
InChIKeyBLWAGTINCIXPSB-RLWLMLJZSA-N
MW433.57 g/mol
LogP6.86
Rot. Bonds8

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

tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate (PubChem CID 57120104) has the molecular formula C28H32FNO2 and a molecular weight of 433.57 g/mol. Its IUPAC name is tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
PubChem CID57120104
Molecular FormulaC28H32FNO2
Molecular Weight433.57 g/mol
Exact Mass433.24
IUPAC Nametert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C28H32FNO2/c1-21(23-14-9-6-10-15-23)30(20-22-12-7-5-8-13-22)26(19-27(31)32-28(2,3)4)24-16-11-17-25(29)18-24/h5-18,21,26H,19-20H2,1-4H3/t21-,26+/m1/s1
InChIKeyBLWAGTINCIXPSB-RLWLMLJZSA-N
XLogP6.86
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 ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
3-[(S)-1-(4-Fluoro-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996158
Butaverine
CID 189889
4-Piperidinol, 1-benzyl-2,2,6,6-tetramethyl-, hydrocinnamate
CID 64838
1-Piperidinepropionic acid, beta-phenyl-, methyl ester
CID 201865
Ethyl 3-(4-fluorophenyl)-3-(octylamino)propanoate
CID 16078853
(S)-2-(2-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284064
(S)-2-(4-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284066
(S)-2-(3-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284375
(3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one
CID 72547005
Methyl 2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
CID 66638819
Diethyl 2-[(dibenzylamino)-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 90854474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
The IUPAC name of tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate (CID 57120104) is tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
The InChIKey is BLWAGTINCIXPSB-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H32FNO2/c1-21(23-14-9-6-10-15-23)30(20-22-12-7-5-8-13-22)26(19-27(31)32-28(2,3)4)24-16-11-17-25(29)18-24/h5-18,21,26H,19-20H2,1-4H3/t21-,26+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate?
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate has a molecular weight of 433.57 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 57120104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).