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

C14H24N4O8S — CID 18745180

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

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 18745180) has the molecular formula C14H24N4O8S and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 18745180
• Molecular Formula: C14H24N4O8S
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.13
• IUPAC Name: 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: CC(NC(=O)C(N)C(C)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C14H24N4O8S/c1-5(16-13(24)10(15)6(2)19)11(22)18-8(4-27)12(23)17-7(14(25)26)3-9(20)21/h5-8,10,19,27H,3-4,15H2,1-2H3,(H,16,24)(H,17,23)(H,18,22)(H,20,21)(H,25,26)
• InChIKey: IFNQRNZFPDQHJT-UHFFFAOYSA-N
• XLogP: -3.34
• TPSA: 208.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	-3.34
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]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 18745180) is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is IFNQRNZFPDQHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O8S/c1-5(16-13(24)10(15)6(2)19)11(22)18-8(4-27)12(23)17-7(14(25)26)3-9(20)21/h5-8,10,19,27H,3-4,15H2,1-2H3,(H,16,24)(H,17,23)(H,18,22)(H,20,21)(H,25,26).

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

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 408.43 g/mol, XLogP of -3.34, 11 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]propanoylamino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18745180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).