methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate

C29H53NO5S — CID 122606179

About methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate

methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate (PubChem CID 122606179) has the molecular formula C29H53NO5S and a molecular weight of 527.81 g/mol. Its IUPAC name is methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
• PubChem CID: 122606179
• Molecular Formula: C29H53NO5S
• Molecular Weight: 527.81 g/mol
• Exact Mass: 527.36
• IUPAC Name: methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
• SMILES: COC(=O)C(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)NC(=O)CCC(=O)CO
• InChI: InChI=1S/C29H53NO5S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)18-19-36-21-27(29(34)35-6)30-28(33)17-16-26(32)20-31/h18,22-24,27,31H,7-17,19-21H2,1-6H3,(H,30,33)/b25-18+
• InChIKey: XODBIKIPBOLUQN-XIEYBQDHSA-N
• XLogP: 6.10
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.81
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?

The IUPAC name of methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate (CID 122606179) is methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate.

What is the SMILES notation for methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?

The canonical SMILES for methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate is COC(=O)C(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)NC(=O)CCC(=O)CO.

What is the InChIKey of methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?

The InChIKey is XODBIKIPBOLUQN-XIEYBQDHSA-N. The full InChI is InChI=1S/C29H53NO5S/c1-22(2)10-7-11-23(3)12-8-13-24(4)14-9-15-25(5)18-19-36-21-27(29(34)35-6)30-28(33)17-16-26(32)20-31/h18,22-24,27,31H,7-17,19-21H2,1-6H3,(H,30,33)/b25-18+.

What are the key properties of methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate?

methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate has a molecular weight of 527.81 g/mol, XLogP of 6.10, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate is sourced from PubChem (CID 122606179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).