[(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate

C19H23NO4 — CID 138534631

IUPAC[(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate
SMILESCOc1ccc([C@@H](CN)OC(=O)CCc2ccccc2)cc1OC
InChIInChI=1S/C19H23NO4/c1-22-16-10-9-15(12-17(16)23-2)18(13-20)24-19(21)11-8-14-6-4-3-5-7-14/h3-7,9-10,12,18H,8,11,13,20H2,1-2H3/t18-/m1/s1
InChIKeyMERYCIWLBDDBGB-GOSISDBHSA-N
MW329.40 g/mol
LogP2.88
Rot. Bonds8

About [(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate

[(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate (PubChem CID 138534631) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate
PubChem CID138534631
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate
SMILESCOc1ccc([C@@H](CN)OC(=O)CCc2ccccc2)cc1OC
InChIInChI=1S/C19H23NO4/c1-22-16-10-9-15(12-17(16)23-2)18(13-20)24-19(21)11-8-14-6-4-3-5-7-14/h3-7,9-10,12,18H,8,11,13,20H2,1-2H3/t18-/m1/s1
InChIKeyMERYCIWLBDDBGB-GOSISDBHSA-N
XLogP2.88
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(3,4-dimethoxyphenyl)-2-(3-phenylpropanoylamino)ethyl] 3-phenylpropanoate
CID 138523213
3-amino-2-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 174884025
3-[2-amino-1-(3,4-dimethoxyphenyl)ethoxy]butan-2-ol
CID 103377072
1-(3,4-dimethoxyphenyl)-4-phenylbutan-1-amine
CID 62606434
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156
dichloromethyl 3-phenylpropanoate
CID 174396202
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-methyl-5-phenylpentanamide
CID 110308885
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
butan-2-yl 3-phenylpropanoate
CID 562005
1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate
CID 75981430
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325328
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide
CID 25487273

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate?
The IUPAC name of [(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate (CID 138534631) is [(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate.
What is the SMILES notation for [(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate?
The canonical SMILES for [(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate is COc1ccc([C@@H](CN)OC(=O)CCc2ccccc2)cc1OC.
What is the InChIKey of [(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate?
The InChIKey is MERYCIWLBDDBGB-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23NO4/c1-22-16-10-9-15(12-17(16)23-2)18(13-20)24-19(21)11-8-14-6-4-3-5-7-14/h3-7,9-10,12,18H,8,11,13,20H2,1-2H3/t18-/m1/s1.
What are the key properties of [(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate?
[(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate has a molecular weight of 329.40 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-amino-1-(3,4-dimethoxyphenyl)ethyl] 3-phenylpropanoate is sourced from PubChem (CID 138534631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).