3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid

C14H19NO5 — CID 5121115

IUPAC3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NC(C)=O)cc1OC
InChIInChI=1S/C14H19NO5/c1-4-20-12-6-5-10(7-13(12)19-3)11(8-14(17)18)15-9(2)16/h5-7,11H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCNMHPLIZZUMEEJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.75
Rot. Bonds7

About 3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid

3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid (PubChem CID 5121115) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
PubChem CID5121115
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
SMILESCCOc1ccc(C(CC(=O)O)NC(C)=O)cc1OC
InChIInChI=1S/C14H19NO5/c1-4-20-12-6-5-10(7-13(12)19-3)11(8-14(17)18)15-9(2)16/h5-7,11H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCNMHPLIZZUMEEJ-UHFFFAOYSA-N
XLogP1.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119167083
(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 1271460
N-[acetamido-(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 5120159
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 3466163
3-(cyclopropanecarbonylamino)-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796795
3-acetamido-N-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-methylphenyl)propanamide
CID 46448379
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid (CID 5121115) is 3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid is CCOc1ccc(C(CC(=O)O)NC(C)=O)cc1OC.
What is the InChIKey of 3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid?
The InChIKey is CNMHPLIZZUMEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-4-20-12-6-5-10(7-13(12)19-3)11(8-14(17)18)15-9(2)16/h5-7,11H,4,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid?
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 5121115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).