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

C12H17NO9 — CID 11537018

IUPAC4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid
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)/t8-;1-,2-/m00/s1
InChIKeyWNPNNLQNNJQYFA-QGHJUCMSSA-N
MW319.27 g/mol
LogP-2.03
Rot. Bonds5

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

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid (PubChem CID 11537018) has the molecular formula C12H17NO9 and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid
PubChem CID11537018
Molecular FormulaC12H17NO9
Molecular Weight319.27 g/mol
Exact Mass319.09
IUPAC Name4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid
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)/t8-;1-,2-/m00/s1
InChIKeyWNPNNLQNNJQYFA-QGHJUCMSSA-N
XLogP-2.03
TPSA201.77 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.27
LogP ≤ 5-2.03
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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Related Compounds

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 25127519
4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate
CID 154731044
potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
CID 67900579
4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 166722013
[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate
CID 517292
(2S,3R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 86582933
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
CID 159794787
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
(2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 90466169

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid (CID 11537018) is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid 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-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid?
The InChIKey is WNPNNLQNNJQYFA-QGHJUCMSSA-N. 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)/t8-;1-,2-/m00/s1.
What are the key properties of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid?
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2S,3S)-2,3-dihydroxybutanedioic acid has a molecular weight of 319.27 g/mol, XLogP of -2.03, 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;(2S,3S)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 11537018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).