2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

C15H28N4O6S2 — CID 18749891

About 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18749891) has the molecular formula C15H28N4O6S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 18749891
• Molecular Formula: C15H28N4O6S2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.15
• IUPAC Name: 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H28N4O6S2/c1-7(12(21)19-10(6-26)15(24)25)17-13(22)9(4-5-27-3)18-14(23)11(16)8(2)20/h7-11,20,26H,4-6,16H2,1-3H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25)
• InChIKey: NPEKOOWFHVADIO-UHFFFAOYSA-N
• XLogP: -2.06
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	-2.06
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-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18749891) is 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is NPEKOOWFHVADIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6S2/c1-7(12(21)19-10(6-26)15(24)25)17-13(22)9(4-5-27-3)18-14(23)11(16)8(2)20/h7-11,20,26H,4-6,16H2,1-3H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25).

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

2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 424.55 g/mol, XLogP of -2.06, 12 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-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18749891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).