5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid

C16H21NO8 — CID 177003723

IUPAC5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid
SMILESCC(OC(=O)CCCC(=O)O)OC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C16H21NO8/c1-10(24-15(22)4-2-3-14(20)21)25-16(23)17-8-7-11-5-6-12(18)13(19)9-11/h5-6,9-10,18-19H,2-4,7-8H2,1H3,(H,17,23)(H,20,21)
InChIKeyZUMGHFQVHSSMFA-UHFFFAOYSA-N
MW355.34 g/mol
LogP1.51
Rot. Bonds9

About 5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid

5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid (PubChem CID 177003723) has the molecular formula C16H21NO8 and a molecular weight of 355.34 g/mol. Its IUPAC name is 5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid
PubChem CID177003723
Molecular FormulaC16H21NO8
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid
SMILESCC(OC(=O)CCCC(=O)O)OC(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C16H21NO8/c1-10(24-15(22)4-2-3-14(20)21)25-16(23)17-8-7-11-5-6-12(18)13(19)9-11/h5-6,9-10,18-19H,2-4,7-8H2,1H3,(H,17,23)(H,20,21)
InChIKeyZUMGHFQVHSSMFA-UHFFFAOYSA-N
XLogP1.51
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethyl 6-aminohexanoate
CID 177003732
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate
CID 101213174
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54470992
[2-methyl-2-(3-methylbutoxy)propyl] 5-[2-(3,4-dihydroxyphenyl)ethylamino]-5-oxopentanoate
CID 177320797
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate
CID 118860312
2-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxyacetamide;2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
CID 157283919
4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151773
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 4043890
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid (CID 177003723) is 5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid is CC(OC(=O)CCCC(=O)O)OC(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of 5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid?
The InChIKey is ZUMGHFQVHSSMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO8/c1-10(24-15(22)4-2-3-14(20)21)25-16(23)17-8-7-11-5-6-12(18)13(19)9-11/h5-6,9-10,18-19H,2-4,7-8H2,1H3,(H,17,23)(H,20,21).
What are the key properties of 5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid?
5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid has a molecular weight of 355.34 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(3,4-dihydroxyphenyl)ethylcarbamoyloxy]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 177003723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).