ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate

C27H31NO3 — CID 71217588

IUPACethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(CCc2ccccc2)c(OCc2ccccc2)c1)NC
InChIInChI=1S/C27H31NO3/c1-3-30-27(29)25(28-2)18-23-15-17-24(16-14-21-10-6-4-7-11-21)26(19-23)31-20-22-12-8-5-9-13-22/h4-13,15,17,19,25,28H,3,14,16,18,20H2,1-2H3/t25-/m0/s1
InChIKeyWNTKVZIBWKQNAO-VWLOTQADSA-N
MW417.55 g/mol
LogP4.74
Rot. Bonds11

About ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate

ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate (PubChem CID 71217588) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
PubChem CID71217588
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Nameethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(CCc2ccccc2)c(OCc2ccccc2)c1)NC
InChIInChI=1S/C27H31NO3/c1-3-30-27(29)25(28-2)18-23-15-17-24(16-14-21-10-6-4-7-11-21)26(19-23)31-20-22-12-8-5-9-13-22/h4-13,15,17,19,25,28H,3,14,16,18,20H2,1-2H3/t25-/m0/s1
InChIKeyWNTKVZIBWKQNAO-VWLOTQADSA-N
XLogP4.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
CID 168763780
ethyl 2-amino-3-(4-methyl-3-phenylmethoxyphenyl)propanoate
CID 144719358
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
CID 165117045
[5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxyamino)propyl]-2-phenylmethoxyphenyl] 2,2-dimethylpropanoate
CID 18641853
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
ethyl 3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanoate
CID 110183706
methyl 2-[4-(2-methoxyethyl)-2-phenylmethoxyphenyl]acetate
CID 141452623
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate?
The IUPAC name of ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate (CID 71217588) is ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(CCc2ccccc2)c(OCc2ccccc2)c1)NC.
What is the InChIKey of ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate?
The InChIKey is WNTKVZIBWKQNAO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31NO3/c1-3-30-27(29)25(28-2)18-23-15-17-24(16-14-21-10-6-4-7-11-21)26(19-23)31-20-22-12-8-5-9-13-22/h4-13,15,17,19,25,28H,3,14,16,18,20H2,1-2H3/t25-/m0/s1.
What are the key properties of ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate?
ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate has a molecular weight of 417.55 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(methylamino)-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate is sourced from PubChem (CID 71217588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).