methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H31NO5S — CID 58602377

About methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 58602377) has the molecular formula C19H31NO5S and a molecular weight of 385.53 g/mol. Its IUPAC name is methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 58602377
• Molecular Formula: C19H31NO5S
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.19
• IUPAC Name: methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](CSC1CC(=O)/C(=C/C(C)C)C1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H31NO5S/c1-11(2)8-13-12(3)16(9-15(13)21)26-10-14(17(22)24-7)20-18(23)25-19(4,5)6/h8,11-12,14,16H,9-10H2,1-7H3,(H,20,23)/b13-8+/t12?,14-,16?/m0/s1
• InChIKey: WTWHKOQLWITSAL-JEAKBEIESA-N
• XLogP: 3.35
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 58602377) is methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSC1CC(=O)/C(=C/C(C)C)C1C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is WTWHKOQLWITSAL-JEAKBEIESA-N. The full InChI is InChI=1S/C19H31NO5S/c1-11(2)8-13-12(3)16(9-15(13)21)26-10-14(17(22)24-7)20-18(23)25-19(4,5)6/h8,11-12,14,16H,9-10H2,1-7H3,(H,20,23)/b13-8+/t12?,14-,16?/m0/s1.

What are the key properties of methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 385.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[(3E)-2-methyl-3-(2-methylpropylidene)-4-oxocyclopentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 58602377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).