(2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate

C9H11NO5 — CID 6989215

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IUPAC(2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
SMILES[NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1
InChIKeyQXWYKJLNLSIPIN-JGVFFNPUSA-N
MW213.19 g/mol
LogP-2.51
Rot. Bonds3

About (2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate

(2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (PubChem CID 6989215) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is (2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
PubChem CID6989215
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name(2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
SMILES[NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1
InChIKeyQXWYKJLNLSIPIN-JGVFFNPUSA-N
XLogP-2.51
TPSA128.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The IUPAC name of (2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CID 6989215) is (2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for (2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for (2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate is [NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of (2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The InChIKey is QXWYKJLNLSIPIN-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1.
What are the key properties of (2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
(2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate has a molecular weight of 213.19 g/mol, XLogP of -2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 6989215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).