2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid

C17H23NO9 — CID 175678926

IUPAC2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCC(C)N(CC(O)c1ccc(O)c(O)c1)C(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H23NO9/c1-9(2)18(8-13(21)10-3-4-11(19)12(20)5-10)14(22)6-17(27,16(25)26)7-15(23)24/h3-5,9,13,19-21,27H,6-8H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyWVUPBNVJPNFALD-UHFFFAOYSA-N
MW385.37 g/mol
LogP0.05
Rot. Bonds9

About 2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 175678926) has the molecular formula C17H23NO9 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID175678926
Molecular FormulaC17H23NO9
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Name2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCC(C)N(CC(O)c1ccc(O)c(O)c1)C(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H23NO9/c1-9(2)18(8-13(21)10-3-4-11(19)12(20)5-10)14(22)6-17(27,16(25)26)7-15(23)24/h3-5,9,13,19-21,27H,6-8H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyWVUPBNVJPNFALD-UHFFFAOYSA-N
XLogP0.05
TPSA175.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylformamide
CID 123887702
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CID 25268111
4-[(1R)-2-[ethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 131858133
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175908505
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid
CID 163585625
4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 22005903
bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate
CID 164512046
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-N-propan-2-ylacetamide
CID 125463943
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 175678926) is 2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid is CC(C)N(CC(O)c1ccc(O)c(O)c1)C(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is WVUPBNVJPNFALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO9/c1-9(2)18(8-13(21)10-3-4-11(19)12(20)5-10)14(22)6-17(27,16(25)26)7-15(23)24/h3-5,9,13,19-21,27H,6-8H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 385.37 g/mol, XLogP of 0.05, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylamino]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 175678926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).