3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

C14H24N4O8S — CID 18254562

About 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (PubChem CID 18254562) has the molecular formula C14H24N4O8S and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
• PubChem CID: 18254562
• Molecular Formula: C14H24N4O8S
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.13
• IUPAC Name: 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C14H24N4O8S/c1-5(16-12(23)7(15)4-27)11(22)17-8(3-9(20)21)13(24)18-10(6(2)19)14(25)26/h5-8,10,19,27H,3-4,15H2,1-2H3,(H,16,23)(H,17,22)(H,18,24)(H,20,21)(H,25,26)
• InChIKey: YDNATAFYSPDEPU-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 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (CID 18254562) is 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is CC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

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

What are the key properties of 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic 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 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18254562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).