(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid

C20H23NO5 — CID 1271468

IUPAC(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NC(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C20H23NO5/c1-3-26-17-10-9-15(12-18(17)25-2)16(13-20(23)24)21-19(22)11-14-7-5-4-6-8-14/h4-10,12,16H,3,11,13H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyRQGVWRJQTSUSJZ-INIZCTEOSA-N
MW357.41 g/mol
LogP2.97
Rot. Bonds9

About (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid

(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 1271468) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
PubChem CID1271468
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NC(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C20H23NO5/c1-3-26-17-10-9-15(12-18(17)25-2)16(13-20(23)24)21-19(22)11-14-7-5-4-6-8-14/h4-10,12,16H,3,11,13H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1
InChIKeyRQGVWRJQTSUSJZ-INIZCTEOSA-N
XLogP2.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 3466163
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-phenylacetyl)amino]propanoate
CID 3465786
(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 1271460
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
3-(4-ethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3938884
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-2-(2-methoxyphenyl)acetamide
CID 46415728
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(4-ethylphenyl)acetamide
CID 133201762

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid (CID 1271468) is (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid is CCOc1ccc([C@H](CC(=O)O)NC(=O)Cc2ccccc2)cc1OC.
What is the InChIKey of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is RQGVWRJQTSUSJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-26-17-10-9-15(12-18(17)25-2)16(13-20(23)24)21-19(22)11-14-7-5-4-6-8-14/h4-10,12,16H,3,11,13H2,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid?
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 1271468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).