2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

C12H23N3O5S — CID 18220129

About 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18220129) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18220129
• Molecular Formula: C12H23N3O5S
• Molecular Weight: 321.40 g/mol
• Exact Mass: 321.14
• IUPAC Name: 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C12H23N3O5S/c1-5(2)8(14-10(17)7(13)4-21)11(18)15-9(6(3)16)12(19)20/h5-9,16,21H,4,13H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)
• InChIKey: FNXOZWPPOJRBRE-UHFFFAOYSA-N
• XLogP: -1.67
• TPSA: 141.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	321.40
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid (CID 18220129) is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is CC(C)C(NC(=O)C(N)CS)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is FNXOZWPPOJRBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-5(2)8(14-10(17)7(13)4-21)11(18)15-9(6(3)16)12(19)20/h5-9,16,21H,4,13H2,1-3H3,(H,14,17)(H,15,18)(H,19,20).

What are the key properties of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 321.40 g/mol, XLogP of -1.67, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18220129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).