(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid

C28H49N5O5 — CID 175700106

About (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 175700106) has the molecular formula C28H49N5O5 and a molecular weight of 535.73 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 175700106
• Molecular Formula: C28H49N5O5
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.37
• IUPAC Name: (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C28H49N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(34)30-20-26(35)31-21-27(36)33-24(28(37)38)18-23-19-29-22-32-23/h19,22,24H,2-18,20-21H2,1H3,(H,29,32)(H,30,34)(H,31,35)(H,33,36)(H,37,38)/t24-/m0/s1
• InChIKey: MPSSOQHIUKWGKN-DEOSSOPVSA-N
• XLogP: 4.02
• TPSA: 153.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
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 (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid (CID 175700106) is (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is MPSSOQHIUKWGKN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H49N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(34)30-20-26(35)31-21-27(36)33-24(28(37)38)18-23-19-29-22-32-23/h19,22,24H,2-18,20-21H2,1H3,(H,29,32)(H,30,34)(H,31,35)(H,33,36)(H,37,38)/t24-/m0/s1.

What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid?

(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 535.73 g/mol, XLogP of 4.02, 24 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-(octadecanoylamino)acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 175700106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).