ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate

C17H25NO6 — CID 72705977

IUPACethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(CCO)Cc1ccc(O)cc1O
InChIInChI=1S/C17H25NO6/c1-2-24-16(22)4-3-8-18-17(23)13(7-9-19)10-12-5-6-14(20)11-15(12)21/h5-6,11,13,19-21H,2-4,7-10H2,1H3,(H,18,23)
InChIKeyPBICVKHPYOWZBA-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.10
Rot. Bonds10

About ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate

ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate (PubChem CID 72705977) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate
PubChem CID72705977
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Nameethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(CCO)Cc1ccc(O)cc1O
InChIInChI=1S/C17H25NO6/c1-2-24-16(22)4-3-8-18-17(23)13(7-9-19)10-12-5-6-14(20)11-15(12)21/h5-6,11,13,19-21H,2-4,7-10H2,1H3,(H,18,23)
InChIKeyPBICVKHPYOWZBA-UHFFFAOYSA-N
XLogP1.10
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate (CID 72705977) is ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate is CCOC(=O)CCCNC(=O)C(CCO)Cc1ccc(O)cc1O.
What is the InChIKey of ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate?
The InChIKey is PBICVKHPYOWZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-2-24-16(22)4-3-8-18-17(23)13(7-9-19)10-12-5-6-14(20)11-15(12)21/h5-6,11,13,19-21H,2-4,7-10H2,1H3,(H,18,23).
What are the key properties of ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate?
ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate has a molecular weight of 339.39 g/mol, XLogP of 1.10, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2,4-dihydroxyphenyl)methyl]-4-hydroxybutanoyl]amino]butanoate is sourced from PubChem (CID 72705977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).