tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate

C28H34N2O3 — CID 10863232

IUPACtert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate
SMILESCOc1ccc([C@@H](C)N(Cc2ccccc2)C(CC(=O)OC(C)(C)C)c2ccccn2)cc1
InChIInChI=1S/C28H34N2O3/c1-21(23-14-16-24(32-5)17-15-23)30(20-22-11-7-6-8-12-22)26(25-13-9-10-18-29-25)19-27(31)33-28(2,3)4/h6-18,21,26H,19-20H2,1-5H3/t21-,26?/m1/s1
InChIKeyIJOCPEKQKATRBX-OSMGYRLQSA-N
MW446.59 g/mol
LogP6.13
Rot. Bonds9

About tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate

tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate (PubChem CID 10863232) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate
PubChem CID10863232
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Nametert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate
SMILESCOc1ccc([C@@H](C)N(Cc2ccccc2)C(CC(=O)OC(C)(C)C)c2ccccn2)cc1
InChIInChI=1S/C28H34N2O3/c1-21(23-14-16-24(32-5)17-15-23)30(20-22-11-7-6-8-12-22)26(25-13-9-10-18-29-25)19-27(31)33-28(2,3)4/h6-18,21,26H,19-20H2,1-5H3/t21-,26?/m1/s1
InChIKeyIJOCPEKQKATRBX-OSMGYRLQSA-N
XLogP6.13
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate
CID 101047735
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 122472814
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
CID 58789289
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2,4-difluorophenyl)phenyl]propanoate
CID 140935723
tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate
CID 134918783
benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 134836354
tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
CID 71490563
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
CID 136864069
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate?
The IUPAC name of tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate (CID 10863232) is tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate?
The canonical SMILES for tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate is COc1ccc([C@@H](C)N(Cc2ccccc2)C(CC(=O)OC(C)(C)C)c2ccccn2)cc1.
What is the InChIKey of tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate?
The InChIKey is IJOCPEKQKATRBX-OSMGYRLQSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-21(23-14-16-24(32-5)17-15-23)30(20-22-11-7-6-8-12-22)26(25-13-9-10-18-29-25)19-27(31)33-28(2,3)4/h6-18,21,26H,19-20H2,1-5H3/t21-,26?/m1/s1.
What are the key properties of tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate?
tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate has a molecular weight of 446.59 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 10863232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).