acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate

C21H33NO13 — CID 142342519

About acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate

acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate (PubChem CID 142342519) has the molecular formula C21H33NO13 and a molecular weight of 507.49 g/mol. Its IUPAC name is acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate.

Molecular Properties

• Compound Name: acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate
• PubChem CID: 142342519
• Molecular Formula: C21H33NO13
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.20
• IUPAC Name: acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate
• SMILES: CC(=O)O.CCOC(=O)CNC(=O)C(C)C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
• InChI: InChI=1S/C19H29NO11.C2H4O2/c1-6-27-14(24)7-20-19(26)9(2)16-15(25)18(30-12(5)23)17(29-11(4)22)13(31-16)8-28-10(3)21;1-2(3)4/h9,13,15-18,25H,6-8H2,1-5H3,(H,20,26);1H3,(H,3,4)/t9?,13-,15+,16?,17-,18-;/m1./s1
• InChIKey: KZPTYNAUDWDDPP-GEVQJSOASA-N
• XLogP: -1.05
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	3
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 acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate?

The IUPAC name of acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate (CID 142342519) is acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate.

What is the SMILES notation for acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate?

The canonical SMILES for acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate is CC(=O)O.CCOC(=O)CNC(=O)C(C)C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O.

What is the InChIKey of acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate?

The InChIKey is KZPTYNAUDWDDPP-GEVQJSOASA-N. The full InChI is InChI=1S/C19H29NO11.C2H4O2/c1-6-27-14(24)7-20-19(26)9(2)16-15(25)18(30-12(5)23)17(29-11(4)22)13(31-16)8-28-10(3)21;1-2(3)4/h9,13,15-18,25H,6-8H2,1-5H3,(H,20,26);1H3,(H,3,4)/t9?,13-,15+,16?,17-,18-;/m1./s1.

What are the key properties of acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate?

acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate has a molecular weight of 507.49 g/mol, XLogP of -1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;ethyl 2-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoylamino]acetate is sourced from PubChem (CID 142342519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).