2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid

C23H42N2O9 — CID 102207332

About 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid

2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid (PubChem CID 102207332) has the molecular formula C23H42N2O9 and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
• PubChem CID: 102207332
• Molecular Formula: C23H42N2O9
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.29
• IUPAC Name: 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
• SMILES: CCCCCCCCCCCC(=O)NC(CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
• InChI: InChI=1S/C23H42N2O9/c1-2-3-4-5-6-7-8-9-10-11-17(27)24-15(23(32)33)12-13-18(28)25-22-21(31)20(30)19(29)16(14-26)34-22/h15-16,19-22,26,29-31H,2-14H2,1H3,(H,24,27)(H,25,28)(H,32,33)/t15?,16-,19-,20+,21-,22-/m1/s1
• InChIKey: QRUXGRQWYIBBCR-BJZKZLPISA-N
• XLogP: 0.17
• TPSA: 185.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid?

The IUPAC name of 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid (CID 102207332) is 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid.

What is the SMILES notation for 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid?

The canonical SMILES for 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid is CCCCCCCCCCCC(=O)NC(CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.

What is the InChIKey of 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid?

The InChIKey is QRUXGRQWYIBBCR-BJZKZLPISA-N. The full InChI is InChI=1S/C23H42N2O9/c1-2-3-4-5-6-7-8-9-10-11-17(27)24-15(23(32)33)12-13-18(28)25-22-21(31)20(30)19(29)16(14-26)34-22/h15-16,19-22,26,29-31H,2-14H2,1H3,(H,24,27)(H,25,28)(H,32,33)/t15?,16-,19-,20+,21-,22-/m1/s1.

What are the key properties of 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid?

2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid has a molecular weight of 490.59 g/mol, XLogP of 0.17, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 102207332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).