2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid

C9H11NO9 — CID 91087065

IUPAC2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid
SMILESNC(O)(C(=O)O)C(O)c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C9H11NO9/c10-9(19,8(17)18)7(16)1-2(11)4(13)6(15)5(14)3(1)12/h7,11-16,19H,10H2,(H,17,18)
InChIKeyZBVPTYYMEFFAIK-UHFFFAOYSA-N
MW277.19 g/mol
LogP-2.02
Rot. Bonds3

About 2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid

2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid (PubChem CID 91087065) has the molecular formula C9H11NO9 and a molecular weight of 277.19 g/mol. Its IUPAC name is 2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid
PubChem CID91087065
Molecular FormulaC9H11NO9
Molecular Weight277.19 g/mol
Exact Mass277.04
IUPAC Name2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid
SMILESNC(O)(C(=O)O)C(O)c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C9H11NO9/c10-9(19,8(17)18)7(16)1-2(11)4(13)6(15)5(14)3(1)12/h7,11-16,19H,10H2,(H,17,18)
InChIKeyZBVPTYYMEFFAIK-UHFFFAOYSA-N
XLogP-2.02
TPSA204.93 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.19
LogP ≤ 5-2.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid?
The IUPAC name of 2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid (CID 91087065) is 2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid is NC(O)(C(=O)O)C(O)c1c(O)c(O)c(O)c(O)c1O.
What is the InChIKey of 2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid?
The InChIKey is ZBVPTYYMEFFAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO9/c10-9(19,8(17)18)7(16)1-2(11)4(13)6(15)5(14)3(1)12/h7,11-16,19H,10H2,(H,17,18).
What are the key properties of 2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid?
2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid has a molecular weight of 277.19 g/mol, XLogP of -2.02, 3 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,3-dihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid is sourced from PubChem (CID 91087065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).