2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid

C14H22N6O5S — CID 18235525

About 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18235525) has the molecular formula C14H22N6O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18235525
• Molecular Formula: C14H22N6O5S
• Molecular Weight: 386.43 g/mol
• Exact Mass: 386.14
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H22N6O5S/c1-7(15)12(22)17-4-11(21)19-9(2-8-3-16-6-18-8)13(23)20-10(5-26)14(24)25/h3,6-7,9-10,26H,2,4-5,15H2,1H3,(H,16,18)(H,17,22)(H,19,21)(H,20,23)(H,24,25)
• InChIKey: GTKRWYCDIAXMRH-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 179.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.43
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 18235525) is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid is CC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is GTKRWYCDIAXMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O5S/c1-7(15)12(22)17-4-11(21)19-9(2-8-3-16-6-18-8)13(23)20-10(5-26)14(24)25/h3,6-7,9-10,26H,2,4-5,15H2,1H3,(H,16,18)(H,17,22)(H,19,21)(H,20,23)(H,24,25).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 386.43 g/mol, XLogP of -2.60, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18235525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).