2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid

C10H18N4O5S — CID 18218972

About 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18218972) has the molecular formula C10H18N4O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
• PubChem CID: 18218972
• Molecular Formula: C10H18N4O5S
• Molecular Weight: 306.34 g/mol
• Exact Mass: 306.10
• IUPAC Name: 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES: CC(NC(=O)C(N)CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C10H18N4O5S/c1-4(8(16)14-6(3-20)10(18)19)13-9(17)5(11)2-7(12)15/h4-6,20H,2-3,11H2,1H3,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)
• InChIKey: BRCVLJZIIFBSPF-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 164.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	306.34
LogP ≤ 5	-2.81
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-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18218972) is 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid?

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

What is the InChIKey of 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid?

The InChIKey is BRCVLJZIIFBSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O5S/c1-4(8(16)14-6(3-20)10(18)19)13-9(17)5(11)2-7(12)15/h4-6,20H,2-3,11H2,1H3,(H2,12,15)(H,13,17)(H,14,16)(H,18,19).

What are the key properties of 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid?

2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 306.34 g/mol, XLogP of -2.81, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18218972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).