[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen

C26H31NO10S — CID 142436215

About [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen

[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen (PubChem CID 142436215) has the molecular formula C26H31NO10S and a molecular weight of 549.60 g/mol. Its IUPAC name is [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen.

Molecular Properties

• Compound Name: [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen
• PubChem CID: 142436215
• Molecular Formula: C26H31NO10S
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.17
• IUPAC Name: [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen
• SMILES: CC(C)OC(=O)[C@H](NC(=O)OCOC(=O)c1ccccc1)C(C)(C)SC(=O)OCOC(=O)c1ccccc1.[H][H]
• InChI: InChI=1S/C26H29NO10S.H2/c1-17(2)37-23(30)20(27-24(31)35-15-33-21(28)18-11-7-5-8-12-18)26(3,4)38-25(32)36-16-34-22(29)19-13-9-6-10-14-19;/h5-14,17,20H,15-16H2,1-4H3,(H,27,31);1H/t20-;/m0./s1
• InChIKey: MBVZOOCUNYLCHO-BDQAORGHSA-N
• XLogP: 4.56
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen?

The IUPAC name of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen (CID 142436215) is [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen.

What is the SMILES notation for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen?

The canonical SMILES for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen is CC(C)OC(=O)[C@H](NC(=O)OCOC(=O)c1ccccc1)C(C)(C)SC(=O)OCOC(=O)c1ccccc1.[H][H].

What is the InChIKey of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen?

The InChIKey is MBVZOOCUNYLCHO-BDQAORGHSA-N. The full InChI is InChI=1S/C26H29NO10S.H2/c1-17(2)37-23(30)20(27-24(31)35-15-33-21(28)18-11-7-5-8-12-18)26(3,4)38-25(32)36-16-34-22(29)19-13-9-6-10-14-19;/h5-14,17,20H,15-16H2,1-4H3,(H,27,31);1H/t20-;/m0./s1.

What are the key properties of [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen?

[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen has a molecular weight of 549.60 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen is sourced from PubChem (CID 142436215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).