methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate

C18H21NO12S — CID 126707925

About methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate

methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate (PubChem CID 126707925) has the molecular formula C18H21NO12S and a molecular weight of 475.43 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
• PubChem CID: 126707925
• Molecular Formula: C18H21NO12S
• Molecular Weight: 475.43 g/mol
• Exact Mass: 475.08
• IUPAC Name: methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
• SMILES: COC(=O)[C@H](NC(=O)OCc1oc(=O)oc1C)C(C)(C)SC(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C18H21NO12S/c1-8-10(30-15(22)28-8)6-26-14(21)19-12(13(20)25-5)18(3,4)32-17(24)27-7-11-9(2)29-16(23)31-11/h12H,6-7H2,1-5H3,(H,19,21)/t12-/m0/s1
• InChIKey: BGWVEDMAHLHPTJ-LBPRGKRZSA-N
• XLogP: 2.01
• TPSA: 177.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• 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 methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate (CID 126707925) is methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate.

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

The canonical SMILES for methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate is COC(=O)[C@H](NC(=O)OCc1oc(=O)oc1C)C(C)(C)SC(=O)OCc1oc(=O)oc1C.

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

The InChIKey is BGWVEDMAHLHPTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21NO12S/c1-8-10(30-15(22)28-8)6-26-14(21)19-12(13(20)25-5)18(3,4)32-17(24)27-7-11-9(2)29-16(23)31-11/h12H,6-7H2,1-5H3,(H,19,21)/t12-/m0/s1.

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

methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate has a molecular weight of 475.43 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate is sourced from PubChem (CID 126707925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).