tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate

C22H28BrNO3 — CID 11826211

IUPACtert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate
SMILESCOc1ccc([C@@H](C)N[C@@H](CC(=O)OC(C)(C)C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H28BrNO3/c1-15(16-8-12-19(26-5)13-9-16)24-20(14-21(25)27-22(2,3)4)17-6-10-18(23)11-7-17/h6-13,15,20,24H,14H2,1-5H3/t15-,20+/m1/s1
InChIKeyFUWBJXRCZDAGRQ-QRWLVFNGSA-N
MW434.37 g/mol
LogP5.58
Rot. Bonds7

About tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate

tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate (PubChem CID 11826211) has the molecular formula C22H28BrNO3 and a molecular weight of 434.37 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate
PubChem CID11826211
Molecular FormulaC22H28BrNO3
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Nametert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate
SMILESCOc1ccc([C@@H](C)N[C@@H](CC(=O)OC(C)(C)C)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H28BrNO3/c1-15(16-8-12-19(26-5)13-9-16)24-20(14-21(25)27-22(2,3)4)17-6-10-18(23)11-7-17/h6-13,15,20,24H,14H2,1-5H3/t15-,20+/m1/s1
InChIKeyFUWBJXRCZDAGRQ-QRWLVFNGSA-N
XLogP5.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-1-(4-methoxyphenyl)propan-1-amine
CID 43720365
tert-butyl N-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103390477
tert-butyl 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoate
CID 81358939
tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate
CID 106707193
methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate
CID 15544536
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79623366
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011202
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178104
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
4-[1-[1-(4-methoxyphenyl)propylamino]ethyl]phenol
CID 43720375
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate?
The IUPAC name of tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate (CID 11826211) is tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate.
What is the SMILES notation for tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate?
The canonical SMILES for tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate is COc1ccc([C@@H](C)N[C@@H](CC(=O)OC(C)(C)C)c2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate?
The InChIKey is FUWBJXRCZDAGRQ-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H28BrNO3/c1-15(16-8-12-19(26-5)13-9-16)24-20(14-21(25)27-22(2,3)4)17-6-10-18(23)11-7-17/h6-13,15,20,24H,14H2,1-5H3/t15-,20+/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate?
tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate has a molecular weight of 434.37 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-bromophenyl)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propanoate is sourced from PubChem (CID 11826211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).