methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate

C25H33NO5 — CID 97261629

IUPACmethyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate
SMILESCCOc1ccc(C[C@H](CNCc2ccccc2OC[C@H]2CCCO2)C(=O)OC)cc1
InChIInChI=1S/C25H33NO5/c1-3-29-22-12-10-19(11-13-22)15-21(25(27)28-2)17-26-16-20-7-4-5-9-24(20)31-18-23-8-6-14-30-23/h4-5,7,9-13,21,23,26H,3,6,8,14-18H2,1-2H3/t21-,23-/m1/s1
InChIKeyPJXUKEBVCJHWAX-FYYLOGMGSA-N
MW427.54 g/mol
LogP3.76
Rot. Bonds12

About methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate

methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate (PubChem CID 97261629) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate
PubChem CID97261629
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Namemethyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate
SMILESCCOc1ccc(C[C@H](CNCc2ccccc2OC[C@H]2CCCO2)C(=O)OC)cc1
InChIInChI=1S/C25H33NO5/c1-3-29-22-12-10-19(11-13-22)15-21(25(27)28-2)17-26-16-20-7-4-5-9-24(20)31-18-23-8-6-14-30-23/h4-5,7,9-13,21,23,26H,3,6,8,14-18H2,1-2H3/t21-,23-/m1/s1
InChIKeyPJXUKEBVCJHWAX-FYYLOGMGSA-N
XLogP3.76
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 63063949
(2-ethoxyphenyl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 55323446
2-[(4-ethoxyphenyl)methyl]-3-[[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 119231937
2,2-dimethyl-N-[[2-(oxolan-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 54805225
2-(2-methylphenyl)-N-[[2-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 54807643
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43214097
N-[(2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799584
N-(2-ethoxyphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 2590932
(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 120510718
2-amino-3-[4-(oxolan-2-ylmethoxy)phenyl]propanoic acid
CID 54846765
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
N-[[3-methoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-2-(2-methoxyphenyl)acetamide
CID 51726174

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate?
The IUPAC name of methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate (CID 97261629) is methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate is CCOc1ccc(C[C@H](CNCc2ccccc2OC[C@H]2CCCO2)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate?
The InChIKey is PJXUKEBVCJHWAX-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H33NO5/c1-3-29-22-12-10-19(11-13-22)15-21(25(27)28-2)17-26-16-20-7-4-5-9-24(20)31-18-23-8-6-14-30-23/h4-5,7,9-13,21,23,26H,3,6,8,14-18H2,1-2H3/t21-,23-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate?
methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate has a molecular weight of 427.54 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-ethoxyphenyl)methyl]-3-[[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methylamino]propanoate is sourced from PubChem (CID 97261629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).