4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate

C12H19NO10 — CID 24847757

IUPAC4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate
SMILESNC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t8-;;/m0../s1
InChIKeyLNBCGLZYLJMGKP-JZGIKJSDSA-N
MW337.28 g/mol
LogP-2.86
Rot. Bonds5

About 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate (PubChem CID 24847757) has the molecular formula C12H19NO10 and a molecular weight of 337.28 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate.

Molecular Properties

Compound Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate
PubChem CID24847757
Molecular FormulaC12H19NO10
Molecular Weight337.28 g/mol
Exact Mass337.10
IUPAC Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate
SMILESNC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t8-;;/m0../s1
InChIKeyLNBCGLZYLJMGKP-JZGIKJSDSA-N
XLogP-2.86
TPSA233.27 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 5-2.86
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 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate?
The IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate (CID 24847757) is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate.
What is the SMILES notation for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate?
The canonical SMILES for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate is NC[C@H](O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate?
The InChIKey is LNBCGLZYLJMGKP-JZGIKJSDSA-N. The full InChI is InChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t8-;;/m0../s1.
What are the key properties of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate?
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate has a molecular weight of 337.28 g/mol, XLogP of -2.86, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;2,3-dihydroxybutanedioic acid;hydrate is sourced from PubChem (CID 24847757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).