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

C14H26N4O7S — CID 18746709

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

2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 18746709) has the molecular formula C14H26N4O7S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
• PubChem CID: 18746709
• Molecular Formula: C14H26N4O7S
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.15
• IUPAC Name: 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
• SMILES: CC(NC(=O)C(CS)NC(=O)C(N)C(C)O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C14H26N4O7S/c1-5(11(21)18-10(7(3)20)14(24)25)16-12(22)8(4-26)17-13(23)9(15)6(2)19/h5-10,19-20,26H,4,15H2,1-3H3,(H,16,22)(H,17,23)(H,18,21)(H,24,25)
• InChIKey: PBLRYZMGDXYMAO-UHFFFAOYSA-N
• XLogP: -3.44
• TPSA: 191.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	8
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]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (CID 18746709) is 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is PBLRYZMGDXYMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O7S/c1-5(11(21)18-10(7(3)20)14(24)25)16-12(22)8(4-26)17-13(23)9(15)6(2)19/h5-10,19-20,26H,4,15H2,1-3H3,(H,16,22)(H,17,23)(H,18,21)(H,24,25).

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

2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 394.45 g/mol, XLogP of -3.44, 10 rotatable bonds, 8 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]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18746709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).