3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid

C22H39N3O16 — CID 141218459

About 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid

3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid (PubChem CID 141218459) has the molecular formula C22H39N3O16 and a molecular weight of 601.56 g/mol. Its IUPAC name is 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid
• PubChem CID: 141218459
• Molecular Formula: C22H39N3O16
• Molecular Weight: 601.56 g/mol
• Exact Mass: 601.23
• IUPAC Name: 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid
• SMILES: CC(C(=O)O)C(=O)N[C@H]1[C@H](OC2[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]2O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O
• InChI: InChI=1S/C22H39N3O16/c1-5(19(34)35)18(33)25-11-15(32)17(40-21-10(24)13(30)12(29)6(2-26)38-21)8(4-28)39-22(11)41-16-7(3-27)37-20(36)9(23)14(16)31/h5-17,20-22,26-32,36H,2-4,23-24H2,1H3,(H,25,33)(H,34,35)/t5?,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,20-,21+,22+/m1/s1
• InChIKey: FBSFOCWQBQPOGG-UGQXEJQQSA-N
• XLogP: -7.80
• TPSA: 326.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	-7.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid?

The IUPAC name of 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid (CID 141218459) is 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N[C@H]1[C@H](OC2[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]2O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O.

What is the InChIKey of 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid?

The InChIKey is FBSFOCWQBQPOGG-UGQXEJQQSA-N. The full InChI is InChI=1S/C22H39N3O16/c1-5(19(34)35)18(33)25-11-15(32)17(40-21-10(24)13(30)12(29)6(2-26)38-21)8(4-28)39-22(11)41-16-7(3-27)37-20(36)9(23)14(16)31/h5-17,20-22,26-32,36H,2-4,23-24H2,1H3,(H,25,33)(H,34,35)/t5?,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,20-,21+,22+/m1/s1.

What are the key properties of 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid?

3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 601.56 g/mol, XLogP of -7.80, 10 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 141218459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).