methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate

C31H57NO5S — CID 135231735

About methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate

methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate (PubChem CID 135231735) has the molecular formula C31H57NO5S and a molecular weight of 555.87 g/mol. Its IUPAC name is methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate
• PubChem CID: 135231735
• Molecular Formula: C31H57NO5S
• Molecular Weight: 555.87 g/mol
• Exact Mass: 555.40
• IUPAC Name: methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate
• SMILES: COC(=O)CCC(=O)NC(C(=O)OC)C(C)(C)SC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C31H57NO5S/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-18-26(5)21-22-38-31(6,7)29(30(35)37-9)32-27(33)19-20-28(34)36-8/h21,23-25,29H,10-20,22H2,1-9H3,(H,32,33)/b26-21+
• InChIKey: KFXUBEHQYGMWNC-YYADALCUSA-N
• XLogP: 7.49
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.87
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate?

The IUPAC name of methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate (CID 135231735) is methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate.

What is the SMILES notation for methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate?

The canonical SMILES for methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate is COC(=O)CCC(=O)NC(C(=O)OC)C(C)(C)SC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate?

The InChIKey is KFXUBEHQYGMWNC-YYADALCUSA-N. The full InChI is InChI=1S/C31H57NO5S/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-18-26(5)21-22-38-31(6,7)29(30(35)37-9)32-27(33)19-20-28(34)36-8/h21,23-25,29H,10-20,22H2,1-9H3,(H,32,33)/b26-21+.

What are the key properties of methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate?

methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate has a molecular weight of 555.87 g/mol, XLogP of 7.49, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate is sourced from PubChem (CID 135231735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).