methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate

C20H28N2O13S — CID 11847874

About methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 11847874) has the molecular formula C20H28N2O13S and a molecular weight of 536.51 g/mol. Its IUPAC name is methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 11847874
• Molecular Formula: C20H28N2O13S
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.13
• IUPAC Name: methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: COC(=O)C1=CC(OCCCC(N)=S)C(NC(C)=O)[C@H](C(OC(C)=O)C(COC(=O)O)OC(=O)O)O1
• InChI: InChI=1S/C20H28N2O13S/c1-9(23)22-15-11(31-6-4-5-14(21)36)7-12(18(25)30-3)34-17(15)16(33-10(2)24)13(35-20(28)29)8-32-19(26)27/h7,11,13,15-17H,4-6,8H2,1-3H3,(H2,21,36)(H,22,23)(H,26,27)(H,28,29)/t11?,13?,15?,16?,17-/m1/s1
• InChIKey: IQQCVMKXROSREP-XYXXWMMVSA-N
• XLogP: 0.09
• TPSA: 219.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate (CID 11847874) is methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=CC(OCCCC(N)=S)C(NC(C)=O)[C@H](C(OC(C)=O)C(COC(=O)O)OC(=O)O)O1.

What is the InChIKey of methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is IQQCVMKXROSREP-XYXXWMMVSA-N. The full InChI is InChI=1S/C20H28N2O13S/c1-9(23)22-15-11(31-6-4-5-14(21)36)7-12(18(25)30-3)34-17(15)16(33-10(2)24)13(35-20(28)29)8-32-19(26)27/h7,11,13,15-17H,4-6,8H2,1-3H3,(H2,21,36)(H,22,23)(H,26,27)(H,28,29)/t11?,13?,15?,16?,17-/m1/s1.

What are the key properties of methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 536.51 g/mol, XLogP of 0.09, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-acetamido-2-(1-acetyloxy-2,3-dicarboxyoxypropyl)-4-(4-amino-4-sulfanylidenebutoxy)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 11847874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).