(2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid

C22H40N2O9 — CID 159329375

About (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid

(2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid (PubChem CID 159329375) has the molecular formula C22H40N2O9 and a molecular weight of 476.57 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid
• PubChem CID: 159329375
• Molecular Formula: C22H40N2O9
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.27
• IUPAC Name: (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid
• SMILES: C[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O
• InChI: InChI=1S/C22H40N2O9/c1-12(22(31)32)10-15(26)13(2)24-21(30)14(23)8-6-4-3-5-7-9-16-18(27)20(29)19(28)17(11-25)33-16/h12-14,16-20,25,27-29H,3-11,23H2,1-2H3,(H,24,30)(H,31,32)/t12-,13+,14+,16+,17-,18+,19+,20-/m1/s1
• InChIKey: MQSZDGOYUMPLFF-WAAXHAEHSA-N
• XLogP: -0.93
• TPSA: 199.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid (CID 159329375) is (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid is C[C@H](CC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCCCC[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid?

The InChIKey is MQSZDGOYUMPLFF-WAAXHAEHSA-N. The full InChI is InChI=1S/C22H40N2O9/c1-12(22(31)32)10-15(26)13(2)24-21(30)14(23)8-6-4-3-5-7-9-16-18(27)20(29)19(28)17(11-25)33-16/h12-14,16-20,25,27-29H,3-11,23H2,1-2H3,(H,24,30)(H,31,32)/t12-,13+,14+,16+,17-,18+,19+,20-/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid?

(2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid has a molecular weight of 476.57 g/mol, XLogP of -0.93, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid is sourced from PubChem (CID 159329375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).