2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid

C27H44N2O5S — CID 87954922

About 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid

2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid (PubChem CID 87954922) has the molecular formula C27H44N2O5S and a molecular weight of 508.73 g/mol. Its IUPAC name is 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid.

Molecular Properties

• Compound Name: 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid
• PubChem CID: 87954922
• Molecular Formula: C27H44N2O5S
• Molecular Weight: 508.73 g/mol
• Exact Mass: 508.30
• IUPAC Name: 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid
• SMILES: CC(=Cc1csc(C)n1)CCC1OC1(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)CC(N)C(=O)O
• InChI: InChI=1S/C27H44N2O5S/c1-16(13-20-15-35-19(4)29-20)10-11-22-27(7,34-22)12-8-9-17(2)23(30)18(3)24(31)26(5,6)14-21(28)25(32)33/h13,15,17-18,21-23,30H,8-12,14,28H2,1-7H3,(H,32,33)
• InChIKey: AUYVZRLAAPSHID-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 126.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.73
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid?

The IUPAC name of 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid (CID 87954922) is 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid.

What is the SMILES notation for 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid?

The canonical SMILES for 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid is CC(=Cc1csc(C)n1)CCC1OC1(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)CC(N)C(=O)O.

What is the InChIKey of 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid?

The InChIKey is AUYVZRLAAPSHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O5S/c1-16(13-20-15-35-19(4)29-20)10-11-22-27(7,34-22)12-8-9-17(2)23(30)18(3)24(31)26(5,6)14-21(28)25(32)33/h13,15,17-18,21-23,30H,8-12,14,28H2,1-7H3,(H,32,33).

What are the key properties of 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid?

2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid has a molecular weight of 508.73 g/mol, XLogP of 4.99, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid is sourced from PubChem (CID 87954922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).