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

C16H22N4O6S — CID 18257435

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18257435) has the molecular formula C16H22N4O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18257435
• Molecular Formula: C16H22N4O6S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.13
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NC(CS)C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C16H22N4O6S/c17-11(8-27)15(24)19-6-13(22)18-7-14(23)20-12(16(25)26)5-9-1-3-10(21)4-2-9/h1-4,11-12,21,27H,5-8,17H2,(H,18,22)(H,19,24)(H,20,23)(H,25,26)
• InChIKey: XJNUCNWZPLBCEN-UHFFFAOYSA-N
• XLogP: -2.01
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	-2.01
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-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18257435) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is XJNUCNWZPLBCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6S/c17-11(8-27)15(24)19-6-13(22)18-7-14(23)20-12(16(25)26)5-9-1-3-10(21)4-2-9/h1-4,11-12,21,27H,5-8,17H2,(H,18,22)(H,19,24)(H,20,23)(H,25,26).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 398.44 g/mol, XLogP of -2.01, 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-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18257435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).