2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

C20H30N4O6S2 — CID 18261681

About 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 18261681) has the molecular formula C20H30N4O6S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18261681
• Molecular Formula: C20H30N4O6S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.16
• IUPAC Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C20H30N4O6S2/c1-11(17(26)23-15(20(29)30)7-8-32-2)22-19(28)16(24-18(27)14(21)10-31)9-12-3-5-13(25)6-4-12/h3-6,11,14-16,25,31H,7-10,21H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)
• InChIKey: PAWNXPXUCPQTCU-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	7
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-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 18261681) is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is PAWNXPXUCPQTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6S2/c1-11(17(26)23-15(20(29)30)7-8-32-2)22-19(28)16(24-18(27)14(21)10-31)9-12-3-5-13(25)6-4-12/h3-6,11,14-16,25,31H,7-10,21H2,1-2H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30).

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 486.62 g/mol, XLogP of -0.50, 13 rotatable bonds, 7 hydrogen bond donors, and 8 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]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18261681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).