2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid

C19H23NO8 — CID 10810565

IUPAC2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1cccc(C#C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1)C(=O)O
InChIInChI=1S/C19H23NO8/c1-10(22)20-13(19(26)27)8-12-4-2-3-11(7-12)5-6-14-16(23)18(25)17(24)15(9-21)28-14/h2-4,7,13-18,21,23-25H,8-9H2,1H3,(H,20,22)(H,26,27)/t13?,14-,15+,16-,17-,18+/m0/s1
InChIKeyQYEBBRWUSJGEQF-UUFBZVRBSA-N
MW393.39 g/mol
LogP-1.99
Rot. Bonds5

About 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid

2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid (PubChem CID 10810565) has the molecular formula C19H23NO8 and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid
PubChem CID10810565
Molecular FormulaC19H23NO8
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1cccc(C#C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1)C(=O)O
InChIInChI=1S/C19H23NO8/c1-10(22)20-13(19(26)27)8-12-4-2-3-11(7-12)5-6-14-16(23)18(25)17(24)15(9-21)28-14/h2-4,7,13-18,21,23-25H,8-9H2,1H3,(H,20,22)(H,26,27)/t13?,14-,15+,16-,17-,18+/m0/s1
InChIKeyQYEBBRWUSJGEQF-UUFBZVRBSA-N
XLogP-1.99
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid (CID 10810565) is 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid is CC(=O)NC(Cc1cccc(C#C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid?
The InChIKey is QYEBBRWUSJGEQF-UUFBZVRBSA-N. The full InChI is InChI=1S/C19H23NO8/c1-10(22)20-13(19(26)27)8-12-4-2-3-11(7-12)5-6-14-16(23)18(25)17(24)15(9-21)28-14/h2-4,7,13-18,21,23-25H,8-9H2,1H3,(H,20,22)(H,26,27)/t13?,14-,15+,16-,17-,18+/m0/s1.
What are the key properties of 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid?
2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid has a molecular weight of 393.39 g/mol, XLogP of -1.99, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 10810565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).