2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

C18H26N4O6S — CID 18239805

About 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 18239805) has the molecular formula C18H26N4O6S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• PubChem CID: 18239805
• Molecular Formula: C18H26N4O6S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.16
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• SMILES: CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C18H26N4O6S/c1-9(19)15(24)21-13(7-11-3-5-12(23)6-4-11)16(25)22-14(8-29)17(26)20-10(2)18(27)28/h3-6,9-10,13-14,23,29H,7-8,19H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)
• InChIKey: MNEGMOLRPATLCO-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	-1.23
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)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 18239805) is 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The InChIKey is MNEGMOLRPATLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-9(19)15(24)21-13(7-11-3-5-12(23)6-4-11)16(25)22-14(8-29)17(26)20-10(2)18(27)28/h3-6,9-10,13-14,23,29H,7-8,19H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 426.50 g/mol, XLogP of -1.23, 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)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18239805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).