ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate

C15H23NO5 — CID 139626816

IUPACethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate
SMILESCCCN(C)[C@H](C(=O)OCC)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H23NO5/c1-4-8-16(3)13(15(20)21-5-2)14(19)10-6-7-11(17)12(18)9-10/h6-7,9,13-14,17-19H,4-5,8H2,1-3H3/t13-,14?/m0/s1
InChIKeyIQCVGORXFCGFPR-LSLKUGRBSA-N
MW297.35 g/mol
LogP1.40
Rot. Bonds7

About ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate

ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate (PubChem CID 139626816) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate
PubChem CID139626816
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nameethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate
SMILESCCCN(C)[C@H](C(=O)OCC)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H23NO5/c1-4-8-16(3)13(15(20)21-5-2)14(19)10-6-7-11(17)12(18)9-10/h6-7,9,13-14,17-19H,4-5,8H2,1-3H3/t13-,14?/m0/s1
InChIKeyIQCVGORXFCGFPR-LSLKUGRBSA-N
XLogP1.40
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate (CID 139626816) is ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate is CCCN(C)[C@H](C(=O)OCC)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate?
The InChIKey is IQCVGORXFCGFPR-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H23NO5/c1-4-8-16(3)13(15(20)21-5-2)14(19)10-6-7-11(17)12(18)9-10/h6-7,9,13-14,17-19H,4-5,8H2,1-3H3/t13-,14?/m0/s1.
What are the key properties of ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate?
ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate has a molecular weight of 297.35 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate is sourced from PubChem (CID 139626816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).