tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate

C27H39ClN4O12 — CID 72702651

About tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate

tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate (PubChem CID 72702651) has the molecular formula C27H39ClN4O12 and a molecular weight of 647.08 g/mol. Its IUPAC name is tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate
• PubChem CID: 72702651
• Molecular Formula: C27H39ClN4O12
• Molecular Weight: 647.08 g/mol
• Exact Mass: 646.23
• IUPAC Name: tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(CN(CCC(=O)OC(C)(C)C)C(=O)CCCl)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C27H39ClN4O12/c1-15(33)39-14-20-23(40-16(2)34)24(41-17(3)35)25(42-18(4)36)26(43-20)32-13-19(29-30-32)12-31(21(37)8-10-28)11-9-22(38)44-27(5,6)7/h13,20,23-26H,8-12,14H2,1-7H3/t20-,23+,24+,25-,26-/m1/s1
• InChIKey: DBVTXSZIFSJDQC-KCQKKKKCSA-N
• XLogP: 1.22
• TPSA: 191.75 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.08
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate (CID 72702651) is tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate is CC(=O)OC[C@H]1O[C@@H](n2cc(CN(CCC(=O)OC(C)(C)C)C(=O)CCCl)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate?

The InChIKey is DBVTXSZIFSJDQC-KCQKKKKCSA-N. The full InChI is InChI=1S/C27H39ClN4O12/c1-15(33)39-14-20-23(40-16(2)34)24(41-17(3)35)25(42-18(4)36)26(43-20)32-13-19(29-30-32)12-31(21(37)8-10-28)11-9-22(38)44-27(5,6)7/h13,20,23-26H,8-12,14H2,1-7H3/t20-,23+,24+,25-,26-/m1/s1.

What are the key properties of tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate?

tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate has a molecular weight of 647.08 g/mol, XLogP of 1.22, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-chloropropanoyl-[[1-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]propanoate is sourced from PubChem (CID 72702651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).