methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate

C25H32N2O11S — CID 164745320

About methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate

methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate (PubChem CID 164745320) has the molecular formula C25H32N2O11S and a molecular weight of 568.60 g/mol. Its IUPAC name is methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate
• PubChem CID: 164745320
• Molecular Formula: C25H32N2O11S
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.17
• IUPAC Name: methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate
• SMILES: COC(=O)C(CSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C25H32N2O11S/c1-13(28)26-20-22(37-16(4)31)21(36-15(3)30)19(11-35-14(2)29)38-25(20)39-12-18(24(33)34-5)27-23(32)17-9-7-6-8-10-17/h6-10,18-22,25H,11-12H2,1-5H3,(H,26,28)(H,27,32)
• InChIKey: ZKLORWKULLWQOP-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 172.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	0.35
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 methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate?

The IUPAC name of methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate (CID 164745320) is methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate.

What is the SMILES notation for methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate?

The canonical SMILES for methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate is COC(=O)C(CSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)NC(=O)c1ccccc1.

What is the InChIKey of methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate?

The InChIKey is ZKLORWKULLWQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O11S/c1-13(28)26-20-22(37-16(4)31)21(36-15(3)30)19(11-35-14(2)29)38-25(20)39-12-18(24(33)34-5)27-23(32)17-9-7-6-8-10-17/h6-10,18-22,25H,11-12H2,1-5H3,(H,26,28)(H,27,32).

What are the key properties of methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate?

methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate has a molecular weight of 568.60 g/mol, XLogP of 0.35, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-benzamidopropanoate is sourced from PubChem (CID 164745320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).