2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid

C31H58N2O6 — CID 141377961

About 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid

2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 141377961) has the molecular formula C31H58N2O6 and a molecular weight of 554.81 g/mol. Its IUPAC name is 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 141377961
• Molecular Formula: C31H58N2O6
• Molecular Weight: 554.81 g/mol
• Exact Mass: 554.43
• IUPAC Name: 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NC(CCCC)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H58N2O6/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-27(34)33-26(30(38)39-31(3,4)5)23-24-28(35)32-25(29(36)37)21-9-7-2/h25-26H,6-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t25?,26-/m0/s1
• InChIKey: ULABBHYSXKHKMT-AMVUTOCUSA-N
• XLogP: 6.83
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.81
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid (CID 141377961) is 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NC(CCCC)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is ULABBHYSXKHKMT-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H58N2O6/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-27(34)33-26(30(38)39-31(3,4)5)23-24-28(35)32-25(29(36)37)21-9-7-2/h25-26H,6-24H2,1-5H3,(H,32,35)(H,33,34)(H,36,37)/t25?,26-/m0/s1.

What are the key properties of 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid?

2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 554.81 g/mol, XLogP of 6.83, 24 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 141377961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).