methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H37N3O10S — CID 177454384

About methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177454384) has the molecular formula C24H37N3O10S and a molecular weight of 559.64 g/mol. Its IUPAC name is methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 177454384
• Molecular Formula: C24H37N3O10S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.22
• IUPAC Name: methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](CSCCCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H37N3O10S/c1-23(2,3)37-21(31)25-14(20(30)33-6)13-38-11-7-9-26-16(29)8-10-27(22(26)32)19-18-17(15(12-28)34-19)35-24(4,5)36-18/h8,10,14-15,17-19,28H,7,9,11-13H2,1-6H3,(H,25,31)/t14-,15+,17+,18+,19+/m0/s1
• InChIKey: RVFWMCWYCXDIAP-ZPKKHLQPSA-N
• XLogP: 0.61
• TPSA: 156.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177454384) is methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSCCCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is RVFWMCWYCXDIAP-ZPKKHLQPSA-N. The full InChI is InChI=1S/C24H37N3O10S/c1-23(2,3)37-21(31)25-14(20(30)33-6)13-38-11-7-9-26-16(29)8-10-27(22(26)32)19-18-17(15(12-28)34-19)35-24(4,5)36-18/h8,10,14-15,17-19,28H,7,9,11-13H2,1-6H3,(H,25,31)/t14-,15+,17+,18+,19+/m0/s1.

What are the key properties of methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 559.64 g/mol, XLogP of 0.61, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[3-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177454384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).