methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate

C29H34N2O8S — CID 58626377

About methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate

methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate (PubChem CID 58626377) has the molecular formula C29H34N2O8S and a molecular weight of 570.66 g/mol. Its IUPAC name is methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate.

Molecular Properties

• Compound Name: methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate
• PubChem CID: 58626377
• Molecular Formula: C29H34N2O8S
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.20
• IUPAC Name: methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate
• SMILES: COC(=O)C(NS(=O)(=O)c1ccc(NC(=O)c2cc(Cc3ccccc3C(C)C)c(O)c(O)c2O)cc1)C(C)C
• InChI: InChI=1S/C29H34N2O8S/c1-16(2)22-9-7-6-8-18(22)14-19-15-23(26(33)27(34)25(19)32)28(35)30-20-10-12-21(13-11-20)40(37,38)31-24(17(3)4)29(36)39-5/h6-13,15-17,24,31-34H,14H2,1-5H3,(H,30,35)
• InChIKey: QZOXRBYWWABDDN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 162.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate?

The IUPAC name of methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate (CID 58626377) is methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate.

What is the SMILES notation for methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate?

The canonical SMILES for methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate is COC(=O)C(NS(=O)(=O)c1ccc(NC(=O)c2cc(Cc3ccccc3C(C)C)c(O)c(O)c2O)cc1)C(C)C.

What is the InChIKey of methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate?

The InChIKey is QZOXRBYWWABDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O8S/c1-16(2)22-9-7-6-8-18(22)14-19-15-23(26(33)27(34)25(19)32)28(35)30-20-10-12-21(13-11-20)40(37,38)31-24(17(3)4)29(36)39-5/h6-13,15-17,24,31-34H,14H2,1-5H3,(H,30,35).

What are the key properties of methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate?

methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate has a molecular weight of 570.66 g/mol, XLogP of 4.25, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-2-[[4-[[2,3,4-trihydroxy-5-[(2-propan-2-ylphenyl)methyl]benzoyl]amino]phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 58626377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).