4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid

C12H15NO8 — CID 166722013

IUPAC4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESNC[C@H](OC(=O)C(O)C(O)C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO8/c13-4-8(5-1-2-6(14)7(15)3-5)21-12(20)10(17)9(16)11(18)19/h1-3,8-10,14-17H,4,13H2,(H,18,19)/t8-,9?,10?/m0/s1
InChIKeyOGLDSCXVUGFPFV-IDKOKCKLSA-N
MW301.25 g/mol
LogP-1.55
Rot. Bonds6

About 4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid

4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 166722013) has the molecular formula C12H15NO8 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID166722013
Molecular FormulaC12H15NO8
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Name4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESNC[C@H](OC(=O)C(O)C(O)C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO8/c13-4-8(5-1-2-6(14)7(15)3-5)21-12(20)10(17)9(16)11(18)19/h1-3,8-10,14-17H,4,13H2,(H,18,19)/t8-,9?,10?/m0/s1
InChIKeyOGLDSCXVUGFPFV-IDKOKCKLSA-N
XLogP-1.55
TPSA170.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.25
LogP ≤ 5-1.55
H-Bond Donors ≤ 56
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-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 166722013) is 4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid is NC[C@H](OC(=O)C(O)C(O)C(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is OGLDSCXVUGFPFV-IDKOKCKLSA-N. The full InChI is InChI=1S/C12H15NO8/c13-4-8(5-1-2-6(14)7(15)3-5)21-12(20)10(17)9(16)11(18)19/h1-3,8-10,14-17H,4,13H2,(H,18,19)/t8-,9?,10?/m0/s1.
What are the key properties of 4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid?
4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 301.25 g/mol, XLogP of -1.55, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 166722013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).