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

C13H19NO9 — CID 5815

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1
InChIKeyYLXIPWWIOISBDD-NDAAPVSOSA-N
MW333.29 g/mol
LogP-1.77
Rot. Bonds6

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

(2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (PubChem CID 5815) has the molecular formula C13H19NO9 and a molecular weight of 333.29 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
PubChem CID5815
Molecular FormulaC13H19NO9
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1
InChIKeyYLXIPWWIOISBDD-NDAAPVSOSA-N
XLogP-1.77
TPSA187.78 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.29
LogP ≤ 5-1.77
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 (2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (CID 5815) is (2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The InChIKey is YLXIPWWIOISBDD-NDAAPVSOSA-N. The full InChI is InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
(2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol has a molecular weight of 333.29 g/mol, XLogP of -1.77, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 5815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).