2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid

C29H53NO5S — CID 135231920

About 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid

2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid (PubChem CID 135231920) has the molecular formula C29H53NO5S and a molecular weight of 527.81 g/mol. Its IUPAC name is 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid
• PubChem CID: 135231920
• Molecular Formula: C29H53NO5S
• Molecular Weight: 527.81 g/mol
• Exact Mass: 527.36
• IUPAC Name: 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid
• SMILES: C/C(=C\CSC(C)(C)C(NC(=O)CCC(=O)O)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C29H53NO5S/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-36-29(6,7)27(28(34)35)30-25(31)17-18-26(32)33/h19,21-23,27H,8-18,20H2,1-7H3,(H,30,31)(H,32,33)(H,34,35)/b24-19+
• InChIKey: NHZOHTPQQIWXDS-LYBHJNIJSA-N
• XLogP: 7.32
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.81
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid?

The IUPAC name of 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid (CID 135231920) is 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid.

What is the SMILES notation for 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid?

The canonical SMILES for 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid is C/C(=C\CSC(C)(C)C(NC(=O)CCC(=O)O)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid?

The InChIKey is NHZOHTPQQIWXDS-LYBHJNIJSA-N. The full InChI is InChI=1S/C29H53NO5S/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-16-24(5)19-20-36-29(6,7)27(28(34)35)30-25(31)17-18-26(32)33/h19,21-23,27H,8-18,20H2,1-7H3,(H,30,31)(H,32,33)(H,34,35)/b24-19+.

What are the key properties of 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid?

2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid has a molecular weight of 527.81 g/mol, XLogP of 7.32, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid is sourced from PubChem (CID 135231920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).