4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid

C27H49NO5S — CID 52938613

About 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid

4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid (PubChem CID 52938613) has the molecular formula C27H49NO5S and a molecular weight of 499.76 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid
• PubChem CID: 52938613
• Molecular Formula: C27H49NO5S
• Molecular Weight: 499.76 g/mol
• Exact Mass: 499.33
• IUPAC Name: 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid
• SMILES: C/C(=C\CSC[C@@H](NC(=O)CCC(=O)O)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C27H49NO5S/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)17-18-34-19-24(27(32)33)28-25(29)15-16-26(30)31/h17,20-22,24H,6-16,18-19H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b23-17+/t21?,22?,24-/m1/s1
• InChIKey: HZYDJYYOVWVJRD-CNMFNTOJSA-N
• XLogP: 6.54
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.76
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid (CID 52938613) is 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid is C/C(=C\CSC[C@@H](NC(=O)CCC(=O)O)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid?

The InChIKey is HZYDJYYOVWVJRD-CNMFNTOJSA-N. The full InChI is InChI=1S/C27H49NO5S/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)17-18-34-19-24(27(32)33)28-25(29)15-16-26(30)31/h17,20-22,24H,6-16,18-19H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b23-17+/t21?,22?,24-/m1/s1.

What are the key properties of 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid?

4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid has a molecular weight of 499.76 g/mol, XLogP of 6.54, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 52938613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).