tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

C26H40N2O7S2 — CID 123622920

About tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (PubChem CID 123622920) has the molecular formula C26H40N2O7S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.

Molecular Properties

• Compound Name: tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
• PubChem CID: 123622920
• Molecular Formula: C26H40N2O7S2
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.23
• IUPAC Name: tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
• SMILES: C/C(=C\Cc1c(C)c(C)c2c(c1O)C(=O)OC2)CCC(=O)O.CC(C)(C)OC(=O)NCCSSCCN
• InChI: InChI=1S/C17H20O5.C9H20N2O2S2/c1-9(5-7-14(18)19)4-6-12-10(2)11(3)13-8-22-17(21)15(13)16(12)20;1-9(2,3)13-8(12)11-5-7-15-14-6-4-10/h4,20H,5-8H2,1-3H3,(H,18,19);4-7,10H2,1-3H3,(H,11,12)/b9-4+
• InChIKey: UFAYSFRQUMYOTL-JOKMOOFLSA-N
• XLogP: 4.88
• TPSA: 148.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?

The IUPAC name of tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid (CID 123622920) is tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid.

What is the SMILES notation for tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?

The canonical SMILES for tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is C/C(=C\Cc1c(C)c(C)c2c(c1O)C(=O)OC2)CCC(=O)O.CC(C)(C)OC(=O)NCCSSCCN.

What is the InChIKey of tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?

The InChIKey is UFAYSFRQUMYOTL-JOKMOOFLSA-N. The full InChI is InChI=1S/C17H20O5.C9H20N2O2S2/c1-9(5-7-14(18)19)4-6-12-10(2)11(3)13-8-22-17(21)15(13)16(12)20;1-9(2,3)13-8(12)11-5-7-15-14-6-4-10/h4,20H,5-8H2,1-3H3,(H,18,19);4-7,10H2,1-3H3,(H,11,12)/b9-4+;.

What are the key properties of tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid?

tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid has a molecular weight of 556.75 g/mol, XLogP of 4.88, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate;(E)-6-(4-hydroxy-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 123622920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).