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

C9H11NO10 — CID 91055625

IUPAC2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid
SMILESNC(O)(C(=O)O)C(O)(O)c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C9H11NO10/c10-8(18,7(16)17)9(19,20)1-2(11)4(13)6(15)5(14)3(1)12/h11-15,18-20H,10H2,(H,16,17)
InChIKeyJVEDOXLDIODJLQ-UHFFFAOYSA-N
MW293.18 g/mol
LogP-2.92
Rot. Bonds3

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

2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid (PubChem CID 91055625) has the molecular formula C9H11NO10 and a molecular weight of 293.18 g/mol. Its IUPAC name is 2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid
PubChem CID91055625
Molecular FormulaC9H11NO10
Molecular Weight293.18 g/mol
Exact Mass293.04
IUPAC Name2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid
SMILESNC(O)(C(=O)O)C(O)(O)c1c(O)c(O)c(O)c(O)c1O
InChIInChI=1S/C9H11NO10/c10-8(18,7(16)17)9(19,20)1-2(11)4(13)6(15)5(14)3(1)12/h11-15,18-20H,10H2,(H,16,17)
InChIKeyJVEDOXLDIODJLQ-UHFFFAOYSA-N
XLogP-2.92
TPSA225.16 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.18
LogP ≤ 5-2.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid?
The IUPAC name of 2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid (CID 91055625) is 2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid is NC(O)(C(=O)O)C(O)(O)c1c(O)c(O)c(O)c(O)c1O.
What is the InChIKey of 2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid?
The InChIKey is JVEDOXLDIODJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO10/c10-8(18,7(16)17)9(19,20)1-2(11)4(13)6(15)5(14)3(1)12/h11-15,18-20H,10H2,(H,16,17).
What are the key properties of 2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid?
2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid has a molecular weight of 293.18 g/mol, XLogP of -2.92, 3 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,3,3-trihydroxy-3-(2,3,4,5,6-pentahydroxyphenyl)propanoic acid is sourced from PubChem (CID 91055625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).