2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

C19H26N4O9S — CID 18261970

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 18261970) has the molecular formula C19H26N4O9S and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• PubChem CID: 18261970
• Molecular Formula: C19H26N4O9S
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.14
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
• SMILES: NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H26N4O9S/c20-11(8-33)16(28)21-12(5-9-1-3-10(25)4-2-9)17(29)23-14(7-24)18(30)22-13(19(31)32)6-15(26)27/h1-4,11-14,24-25,33H,5-8,20H2,(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32)
• InChIKey: FZZCJJANDDBACP-UHFFFAOYSA-N
• XLogP: -2.80
• TPSA: 228.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 18261970) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is FZZCJJANDDBACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O9S/c20-11(8-33)16(28)21-12(5-9-1-3-10(25)4-2-9)17(29)23-14(7-24)18(30)22-13(19(31)32)6-15(26)27/h1-4,11-14,24-25,33H,5-8,20H2,(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 486.50 g/mol, XLogP of -2.80, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18261970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).