tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate

C26H42N2O12 — CID 142653408

About tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate

tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate (PubChem CID 142653408) has the molecular formula C26H42N2O12 and a molecular weight of 574.62 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate
• PubChem CID: 142653408
• Molecular Formula: C26H42N2O12
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.27
• IUPAC Name: tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1CCOCCCC(=O)NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H42N2O12/c1-15(29)28-23-19(10-12-35-11-8-9-21(33)27-13-22(34)40-26(5,6)7)39-20(14-36-16(2)30)24(37-17(3)31)25(23)38-18(4)32/h19-20,23-25H,8-14H2,1-7H3,(H,27,33)(H,28,29)/t19-,20-,23+,24+,25-/m1/s1
• InChIKey: UGEVYIWQJUVXET-BUGIRRBRSA-N
• XLogP: 0.33
• TPSA: 181.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate?

The IUPAC name of tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate (CID 142653408) is tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate.

What is the SMILES notation for tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate?

The canonical SMILES for tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1CCOCCCC(=O)NCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate?

The InChIKey is UGEVYIWQJUVXET-BUGIRRBRSA-N. The full InChI is InChI=1S/C26H42N2O12/c1-15(29)28-23-19(10-12-35-11-8-9-21(33)27-13-22(34)40-26(5,6)7)39-20(14-36-16(2)30)24(37-17(3)31)25(23)38-18(4)32/h19-20,23-25H,8-14H2,1-7H3,(H,27,33)(H,28,29)/t19-,20-,23+,24+,25-/m1/s1.

What are the key properties of tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate?

tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate has a molecular weight of 574.62 g/mol, XLogP of 0.33, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate is sourced from PubChem (CID 142653408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).