2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

C15H27N5O6S2 — CID 22656870

About 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 22656870) has the molecular formula C15H27N5O6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 22656870
• Molecular Formula: C15H27N5O6S2
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.14
• IUPAC Name: 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(C)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H27N5O6S2/c1-7(12(22)20-10(6-27)15(25)26)18-14(24)9(3-4-28-2)19-13(23)8(16)5-11(17)21/h7-10,27H,3-6,16H2,1-2H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)
• InChIKey: LZDQWISKNREESY-UHFFFAOYSA-N
• XLogP: -2.57
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	-2.57
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-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 22656870) is 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is CSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(C)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The InChIKey is LZDQWISKNREESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O6S2/c1-7(12(22)20-10(6-27)15(25)26)18-14(24)9(3-4-28-2)19-13(23)8(16)5-11(17)21/h7-10,27H,3-6,16H2,1-2H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26).

What are the key properties of 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 437.54 g/mol, XLogP of -2.57, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22656870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).