2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C17H24N4O6S2 — CID 19951748

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 19951748) has the molecular formula C17H24N4O6S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 19951748
• Molecular Formula: C17H24N4O6S2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.11
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NCC(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H24N4O6S2/c18-11(5-9-1-3-10(22)4-2-9)15(24)21-12(7-28)16(25)19-6-14(23)20-13(8-29)17(26)27/h1-4,11-13,22,28-29H,5-8,18H2,(H,19,25)(H,20,23)(H,21,24)(H,26,27)
• InChIKey: XBDPTYKCPGKNCU-UHFFFAOYSA-N
• XLogP: -1.71
• TPSA: 170.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 19951748) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)NCC(=O)NC(CS)C(=O)O.

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

The InChIKey is XBDPTYKCPGKNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O6S2/c18-11(5-9-1-3-10(22)4-2-9)15(24)21-12(7-28)16(25)19-6-14(23)20-13(8-29)17(26)27/h1-4,11-13,22,28-29H,5-8,18H2,(H,19,25)(H,20,23)(H,21,24)(H,26,27).

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 444.54 g/mol, XLogP of -1.71, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 19951748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).