2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid

C13H23N5O6S — CID 18254526

About 2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 18254526) has the molecular formula C13H23N5O6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 18254526
• Molecular Formula: C13H23N5O6S
• Molecular Weight: 377.42 g/mol
• Exact Mass: 377.14
• IUPAC Name: 2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C13H23N5O6S/c1-5(16-11(21)7(14)4-25)10(20)18-8(3-9(15)19)12(22)17-6(2)13(23)24/h5-8,25H,3-4,14H2,1-2H3,(H2,15,19)(H,16,21)(H,17,22)(H,18,20)(H,23,24)
• InChIKey: GCVXZXRIWWTJIL-UHFFFAOYSA-N
• XLogP: -3.30
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.42
LogP ≤ 5	-3.30
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-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid (CID 18254526) is 2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid.

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

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

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

The InChIKey is GCVXZXRIWWTJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O6S/c1-5(16-11(21)7(14)4-25)10(20)18-8(3-9(15)19)12(22)17-6(2)13(23)24/h5-8,25H,3-4,14H2,1-2H3,(H2,15,19)(H,16,21)(H,17,22)(H,18,20)(H,23,24).

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

2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 377.42 g/mol, XLogP of -3.30, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 18254526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).