3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid

C15H21NO5 — CID 82345083

IUPAC3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid
SMILESCCOc1ccc(C(C(=O)O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C15H21NO5/c1-3-16(10-9-13(17)18)14(15(19)20)11-5-7-12(8-6-11)21-4-2/h5-8,14H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOJCRKGYQYLDOIB-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.01
Rot. Bonds9

About 3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid

3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid (PubChem CID 82345083) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid
PubChem CID82345083
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid
SMILESCCOc1ccc(C(C(=O)O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C15H21NO5/c1-3-16(10-9-13(17)18)14(15(19)20)11-5-7-12(8-6-11)21-4-2/h5-8,14H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOJCRKGYQYLDOIB-UHFFFAOYSA-N
XLogP2.01
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 84748312
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid
CID 84757987
3-[1-(4-ethoxyphenyl)ethylamino]propanoic acid
CID 43088463
3-[2-(4-ethoxyphenoxy)ethyl-ethylamino]butanoic acid
CID 62826031
2-[2-(diethylamino)ethylamino]-2-(4-ethoxyphenyl)acetic acid
CID 60993501
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
2-[ethyl(2-hydroxyethyl)amino]-2-(4-ethylphenyl)acetic acid
CID 84748015
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
4-[[1-(4-ethoxyphenyl)-1-hydroxypropan-2-yl]amino]butanoic acid
CID 82314024
(2R)-2-(diethylamino)-2-phenylacetic acid;hydrochloride
CID 66750067

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid (CID 82345083) is 3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid is CCOc1ccc(C(C(=O)O)N(CC)CCC(=O)O)cc1.
What is the InChIKey of 3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid?
The InChIKey is OJCRKGYQYLDOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-16(10-9-13(17)18)14(15(19)20)11-5-7-12(8-6-11)21-4-2/h5-8,14H,3-4,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid?
3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid is sourced from PubChem (CID 82345083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).