2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

C13H24N4O7S — CID 18261026

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 18261026) has the molecular formula C13H24N4O7S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18261026
• Molecular Formula: C13H24N4O7S
• Molecular Weight: 380.42 g/mol
• Exact Mass: 380.14
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)CNC(=O)C(NC(=O)C(N)CS)C(C)O)C(=O)O
• InChI: InChI=1S/C13H24N4O7S/c1-5(18)9(17-11(21)7(14)4-25)12(22)15-3-8(20)16-10(6(2)19)13(23)24/h5-7,9-10,18-19,25H,3-4,14H2,1-2H3,(H,15,22)(H,16,20)(H,17,21)(H,23,24)
• InChIKey: WWMZFEPGYNJYQZ-UHFFFAOYSA-N
• XLogP: -3.82
• TPSA: 191.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.42
LogP ≤ 5	-3.82
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-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid (CID 18261026) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)CNC(=O)C(NC(=O)C(N)CS)C(C)O)C(=O)O.

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

The InChIKey is WWMZFEPGYNJYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O7S/c1-5(18)9(17-11(21)7(14)4-25)12(22)15-3-8(20)16-10(6(2)19)13(23)24/h5-7,9-10,18-19,25H,3-4,14H2,1-2H3,(H,15,22)(H,16,20)(H,17,21)(H,23,24).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 380.42 g/mol, XLogP of -3.82, 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-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18261026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).