propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate

C18H21NO12S — CID 142436245

About propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate

propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate (PubChem CID 142436245) has the molecular formula C18H21NO12S and a molecular weight of 475.43 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
• PubChem CID: 142436245
• Molecular Formula: C18H21NO12S
• Molecular Weight: 475.43 g/mol
• Exact Mass: 475.08
• IUPAC Name: propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
• SMILES: Cc1oc(=O)oc1COC(=O)N[C@@H](CSC(=O)OCc1oc(=O)oc1C)C(=O)OC(C)C
• InChI: InChI=1S/C18H21NO12S/c1-8(2)27-14(20)11(19-15(21)25-5-12-9(3)28-16(22)30-12)7-32-18(24)26-6-13-10(4)29-17(23)31-13/h8,11H,5-7H2,1-4H3,(H,19,21)/t11-/m0/s1
• InChIKey: JPQPWJZIAKFPOC-NSHDSACASA-N
• XLogP: 2.01
• TPSA: 177.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.43
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate (CID 142436245) is propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate is Cc1oc(=O)oc1COC(=O)N[C@@H](CSC(=O)OCc1oc(=O)oc1C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate?

The InChIKey is JPQPWJZIAKFPOC-NSHDSACASA-N. The full InChI is InChI=1S/C18H21NO12S/c1-8(2)27-14(20)11(19-15(21)25-5-12-9(3)28-16(22)30-12)7-32-18(24)26-6-13-10(4)29-17(23)31-13/h8,11H,5-7H2,1-4H3,(H,19,21)/t11-/m0/s1.

What are the key properties of propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate?

propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate has a molecular weight of 475.43 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate is sourced from PubChem (CID 142436245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).