2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

C15H23NO9 — CID 26792

IUPAC2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
SMILESCC(C)NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C11H17NO3.C4H6O6/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;5-1(3(7)8)2(6)4(9)10/h3-5,7,11-15H,6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyLBOPECYONBDFEM-UHFFFAOYSA-N
MW361.35 g/mol
LogP-0.99
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol (PubChem CID 26792) has the molecular formula C15H23NO9 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
PubChem CID26792
Molecular FormulaC15H23NO9
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
SMILESCC(C)NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C11H17NO3.C4H6O6/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;5-1(3(7)8)2(6)4(9)10/h3-5,7,11-15H,6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyLBOPECYONBDFEM-UHFFFAOYSA-N
XLogP-0.99
TPSA187.78 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol (CID 26792) is 2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol is CC(C)NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
The InChIKey is LBOPECYONBDFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3.C4H6O6/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;5-1(3(7)8)2(6)4(9)10/h3-5,7,11-15H,6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol has a molecular weight of 361.35 g/mol, XLogP of -0.99, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 26792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).