4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate

C12H15NO9-2 — CID 154731044

IUPAC4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate
SMILESNC[C@@H](O)c1ccc(O)c(O)c1.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]
InChIInChI=1S/C8H11NO3.C4H6O6/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)/p-2/t8-;1-,2-/m11/s1
InChIKeyWNPNNLQNNJQYFA-HQWYAZORSA-L
MW317.25 g/mol
LogP-4.70
Rot. Bonds5

About 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate

4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate (PubChem CID 154731044) has the molecular formula C12H15NO9-2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate
PubChem CID154731044
Molecular FormulaC12H15NO9-2
Molecular Weight317.25 g/mol
Exact Mass317.08
IUPAC Name4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate
SMILESNC[C@@H](O)c1ccc(O)c(O)c1.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]
InChIInChI=1S/C8H11NO3.C4H6O6/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)/p-2/t8-;1-,2-/m11/s1
InChIKeyWNPNNLQNNJQYFA-HQWYAZORSA-L
XLogP-4.70
TPSA207.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.25
LogP ≤ 5-4.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate?
The IUPAC name of 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate (CID 154731044) is 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate.
What is the SMILES notation for 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate?
The canonical SMILES for 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate is NC[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 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate?
The InChIKey is WNPNNLQNNJQYFA-HQWYAZORSA-L. The full InChI is InChI=1S/C8H11NO3.C4H6O6/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)/p-2/t8-;1-,2-/m11/s1.
What are the key properties of 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate?
4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate has a molecular weight of 317.25 g/mol, XLogP of -4.70, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 154731044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).