2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

C12H22N4O6S — CID 18232677

About 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18232677) has the molecular formula C12H22N4O6S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18232677
• Molecular Formula: C12H22N4O6S
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.13
• IUPAC Name: 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(N)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C12H22N4O6S/c1-5(13)9(18)14-6(2)10(19)16-8(4-23)11(20)15-7(3-17)12(21)22/h5-8,17,23H,3-4,13H2,1-2H3,(H,14,18)(H,15,20)(H,16,19)(H,21,22)
• InChIKey: CHHJAZBOGKXQDH-UHFFFAOYSA-N
• XLogP: -3.19
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.40
LogP ≤ 5	-3.19
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-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (CID 18232677) is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is CHHJAZBOGKXQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O6S/c1-5(13)9(18)14-6(2)10(19)16-8(4-23)11(20)15-7(3-17)12(21)22/h5-8,17,23H,3-4,13H2,1-2H3,(H,14,18)(H,15,20)(H,16,19)(H,21,22).

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

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 350.40 g/mol, XLogP of -3.19, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18232677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).