2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid

C16H30N4O6S — CID 18260880

About 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18260880) has the molecular formula C16H30N4O6S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid
• PubChem CID: 18260880
• Molecular Formula: C16H30N4O6S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.19
• IUPAC Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CS)C(C)O)C(=O)O
• InChI: InChI=1S/C16H30N4O6S/c1-7(2)5-11(16(25)26)19-13(22)8(3)18-15(24)12(9(4)21)20-14(23)10(17)6-27/h7-12,21,27H,5-6,17H2,1-4H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26)
• InChIKey: VYASPWHLGKATGY-UHFFFAOYSA-N
• XLogP: -1.77
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	-1.77
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]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18260880) is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid.

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

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

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

The InChIKey is VYASPWHLGKATGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O6S/c1-7(2)5-11(16(25)26)19-13(22)8(3)18-15(24)12(9(4)21)20-14(23)10(17)6-27/h7-12,21,27H,5-6,17H2,1-4H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26).

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 406.51 g/mol, XLogP of -1.77, 11 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]-3-hydroxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18260880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).