ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate

C20H23NO4 — CID 7310443

IUPACethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(OCC)cc1
InChIInChI=1S/C20H23NO4/c1-3-24-17-12-10-15(11-13-17)18(14-19(22)25-4-2)21-20(23)16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyJHHSYUUIYSXOJD-SFHVURJKSA-N
MW341.41 g/mol
LogP3.51
Rot. Bonds8

About ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate

ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate (PubChem CID 7310443) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
PubChem CID7310443
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(OCC)cc1
InChIInChI=1S/C20H23NO4/c1-3-24-17-12-10-15(11-13-17)18(14-19(22)25-4-2)21-20(23)16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyJHHSYUUIYSXOJD-SFHVURJKSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7045180
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310480
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
ethyl 3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 3541433
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
ethyl (3S)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7044467
(3S)-3-(4-ethoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 6925782
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 7045143
[2-(dimethylamino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214743
methyl 3-phenyl-3-[(3,4,5-triethoxybenzoyl)amino]propanoate
CID 46483385

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate (CID 7310443) is ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate is CCOC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(OCC)cc1.
What is the InChIKey of ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate?
The InChIKey is JHHSYUUIYSXOJD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-24-17-12-10-15(11-13-17)18(14-19(22)25-4-2)21-20(23)16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H,21,23)/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate?
ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate has a molecular weight of 341.41 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate is sourced from PubChem (CID 7310443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).