ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate

C20H25NO3 — CID 99809151

IUPACethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C20H25NO3/c1-4-24-20(22)19(14-16-9-6-5-7-10-16)21(2)15-17-11-8-12-18(13-17)23-3/h5-13,19H,4,14-15H2,1-3H3/t19-/m0/s1
InChIKeyYUOHLXKVZYXKIH-IBGZPJMESA-N
MW327.42 g/mol
LogP3.30
Rot. Bonds8

About ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate

ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate (PubChem CID 99809151) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate
PubChem CID99809151
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nameethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C20H25NO3/c1-4-24-20(22)19(14-16-9-6-5-7-10-16)21(2)15-17-11-8-12-18(13-17)23-3/h5-13,19H,4,14-15H2,1-3H3/t19-/m0/s1
InChIKeyYUOHLXKVZYXKIH-IBGZPJMESA-N
XLogP3.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyphenyl)methyl-methylamino]butanamide
CID 62899149
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 133200886
N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132762097
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133201157
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100713245
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133206922
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100706391
N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide
CID 76915706
(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712142
2-[[2-(2-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201219
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 133198206

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate (CID 99809151) is ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N(C)Cc1cccc(OC)c1.
What is the InChIKey of ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate?
The InChIKey is YUOHLXKVZYXKIH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO3/c1-4-24-20(22)19(14-16-9-6-5-7-10-16)21(2)15-17-11-8-12-18(13-17)23-3/h5-13,19H,4,14-15H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate?
ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate has a molecular weight of 327.42 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 99809151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).