(2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C15H26N2O11 — CID 69012124

About (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 69012124) has the molecular formula C15H26N2O11 and a molecular weight of 410.38 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 69012124
• Molecular Formula: C15H26N2O11
• Molecular Weight: 410.38 g/mol
• Exact Mass: 410.15
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OC(=O)[C@@H](N)[C@@H](C)O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C15H26N2O11/c1-5(19)9(16)13(24)28-15(14(25)26)3-7(21)10(17-6(2)20)12(27-15)11(23)8(22)4-18/h5,7-12,18-19,21-23H,3-4,16H2,1-2H3,(H,17,20)(H,25,26)/t5-,7+,8-,9+,10-,11-,12-,15-/m1/s1
• InChIKey: QEVKMMNHGVTWHN-DLNOQJQZSA-N
• XLogP: -4.61
• TPSA: 229.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	410.38
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 69012124) is (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OC(=O)[C@@H](N)[C@@H](C)O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is QEVKMMNHGVTWHN-DLNOQJQZSA-N. The full InChI is InChI=1S/C15H26N2O11/c1-5(19)9(16)13(24)28-15(14(25)26)3-7(21)10(17-6(2)20)12(27-15)11(23)8(22)4-18/h5,7-12,18-19,21-23H,3-4,16H2,1-2H3,(H,17,20)(H,25,26)/t5-,7+,8-,9+,10-,11-,12-,15-/m1/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 410.38 g/mol, XLogP of -4.61, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 69012124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).