(2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid

C17H25NO12 — CID 23584088

About (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid

(2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 23584088) has the molecular formula C17H25NO12 and a molecular weight of 435.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
• PubChem CID: 23584088
• Molecular Formula: C17H25NO12
• Molecular Weight: 435.38 g/mol
• Exact Mass: 435.14
• IUPAC Name: (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@H](N)C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C17H25NO12/c1-7(19)25-6-12-13(27-8(2)20)14(28-9(3)21)15(29-10(4)22)17(30-12)26-5-11(18)16(23)24/h11-15,17H,5-6,18H2,1-4H3,(H,23,24)/t11-,12+,13-,14-,15+,17+/m0/s1
• InChIKey: OLLUPJZVPALJRD-UDSOWZMRSA-N
• XLogP: -1.50
• TPSA: 186.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.38
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid (CID 23584088) is (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid is CC(=O)OC[C@H]1O[C@@H](OC[C@H](N)C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

The InChIKey is OLLUPJZVPALJRD-UDSOWZMRSA-N. The full InChI is InChI=1S/C17H25NO12/c1-7(19)25-6-12-13(27-8(2)20)14(28-9(3)21)15(29-10(4)22)17(30-12)26-5-11(18)16(23)24/h11-15,17H,5-6,18H2,1-4H3,(H,23,24)/t11-,12+,13-,14-,15+,17+/m0/s1.

What are the key properties of (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

(2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 435.38 g/mol, XLogP of -1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 23584088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).