tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate

C22H26N2O4 — CID 70313085

IUPACtert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H26N2O4/c1-5-18-12-11-17(14-23-18)13-19(20(25)28-22(2,3)4)24-21(26)27-15-16-9-7-6-8-10-16/h5-12,14,19H,1,13,15H2,2-4H3,(H,24,26)
InChIKeyYRMSQFURQIZFJT-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 70313085) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID70313085
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C22H26N2O4/c1-5-18-12-11-17(14-23-18)13-19(20(25)28-22(2,3)4)24-21(26)27-15-16-9-7-6-8-10-16/h5-12,14,19H,1,13,15H2,2-4H3,(H,24,26)
InChIKeyYRMSQFURQIZFJT-UHFFFAOYSA-N
XLogP3.90
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 102009999
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)pent-4-ynoate
CID 150767368
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
3-(6-methoxy-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104985047
tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 155084817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 70313085) is tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate is C=Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YRMSQFURQIZFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-18-12-11-17(14-23-18)13-19(20(25)28-22(2,3)4)24-21(26)27-15-16-9-7-6-8-10-16/h5-12,14,19H,1,13,15H2,2-4H3,(H,24,26).
What are the key properties of tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 382.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-ethenyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 70313085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).