methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate

C26H29NO3 — CID 59896331

IUPACmethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)cc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H29NO3/c1-20(22-12-8-5-9-13-22)27(19-21-10-6-4-7-11-21)25(18-26(28)30-3)23-14-16-24(29-2)17-15-23/h4-17,20,25H,18-19H2,1-3H3/t20-,25+/m1/s1
InChIKeyYARBDLRHNCHMKV-NLFFAJNJSA-N
MW403.52 g/mol
LogP5.56
Rot. Bonds9

About methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate

methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 59896331) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID59896331
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Namemethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC)cc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H29NO3/c1-20(22-12-8-5-9-13-22)27(19-21-10-6-4-7-11-21)25(18-26(28)30-3)23-14-16-24(29-2)17-15-23/h4-17,20,25H,18-19H2,1-3H3/t20-,25+/m1/s1
InChIKeyYARBDLRHNCHMKV-NLFFAJNJSA-N
XLogP5.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-(3-bromophenyl)propanoate
CID 101047735
benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 134836354
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate
CID 10863232
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(2-methylphenoxy)phenyl]propanoic acid
CID 135367602
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 10950163
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135367293
methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate
CID 44668557
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate
CID 175563101
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
CID 46837972
3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
CID 135367595

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate (CID 59896331) is methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)C[C@@H](c1ccc(OC)cc1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is YARBDLRHNCHMKV-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H29NO3/c1-20(22-12-8-5-9-13-22)27(19-21-10-6-4-7-11-21)25(18-26(28)30-3)23-14-16-24(29-2)17-15-23/h4-17,20,25H,18-19H2,1-3H3/t20-,25+/m1/s1.
What are the key properties of methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 403.52 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 59896331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).