2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

C15H26N4O9S — CID 18747016

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (PubChem CID 18747016) has the molecular formula C15H26N4O9S and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• PubChem CID: 18747016
• Molecular Formula: C15H26N4O9S
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.14
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
• SMILES: CC(O)C(N)C(=O)NC(CS)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)O
• InChI: InChI=1S/C15H26N4O9S/c1-5(20)10(16)13(25)18-8(4-29)12(24)19-11(6(2)21)14(26)17-7(15(27)28)3-9(22)23/h5-8,10-11,20-21,29H,3-4,16H2,1-2H3,(H,17,26)(H,18,25)(H,19,24)(H,22,23)(H,27,28)
• InChIKey: PQWIUDVZUYPDIH-UHFFFAOYSA-N
• XLogP: -3.98
• TPSA: 228.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid (CID 18747016) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is PQWIUDVZUYPDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O9S/c1-5(20)10(16)13(25)18-8(4-29)12(24)19-11(6(2)21)14(26)17-7(15(27)28)3-9(22)23/h5-8,10-11,20-21,29H,3-4,16H2,1-2H3,(H,17,26)(H,18,25)(H,19,24)(H,22,23)(H,27,28).

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid has a molecular weight of 438.46 g/mol, XLogP of -3.98, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18747016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).