2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

C12H22N4O6S2 — CID 18486659

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18486659) has the molecular formula C12H22N4O6S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18486659
• Molecular Formula: C12H22N4O6S2
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.10
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)CN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C12H22N4O6S2/c1-5(17)9(11(20)15-7(4-24)12(21)22)16-10(19)6(3-23)14-8(18)2-13/h5-7,9,17,23-24H,2-4,13H2,1H3,(H,14,18)(H,15,20)(H,16,19)(H,21,22)
• InChIKey: RETLLMWZHHNFCA-UHFFFAOYSA-N
• XLogP: -3.28
• TPSA: 170.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	-3.28
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-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid (CID 18486659) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is CC(O)C(NC(=O)C(CS)NC(=O)CN)C(=O)NC(CS)C(=O)O.

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

The InChIKey is RETLLMWZHHNFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O6S2/c1-5(17)9(11(20)15-7(4-24)12(21)22)16-10(19)6(3-23)14-8(18)2-13/h5-7,9,17,23-24H,2-4,13H2,1H3,(H,14,18)(H,15,20)(H,16,19)(H,21,22).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 382.46 g/mol, XLogP of -3.28, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18486659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).