3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid

C14H19NO5 — CID 3238651

IUPAC3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOC(=O)NC(CC(=O)O)c1ccc(OCC)cc1
InChIInChI=1S/C14H19NO5/c1-3-19-11-7-5-10(6-8-11)12(9-13(16)17)15-14(18)20-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyOCTNDBSGMSWZKY-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.35
Rot. Bonds7

About 3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid

3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 3238651) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid
PubChem CID3238651
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOC(=O)NC(CC(=O)O)c1ccc(OCC)cc1
InChIInChI=1S/C14H19NO5/c1-3-19-11-7-5-10(6-8-11)12(9-13(16)17)15-14(18)20-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyOCTNDBSGMSWZKY-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of 3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid (CID 3238651) is 3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid is CCOC(=O)NC(CC(=O)O)c1ccc(OCC)cc1.
What is the InChIKey of 3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is OCTNDBSGMSWZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-19-11-7-5-10(6-8-11)12(9-13(16)17)15-14(18)20-4-2/h5-8,12H,3-4,9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid?
3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxycarbonylamino)-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 3238651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).