3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

C15H26N4O9S — CID 18260946

About 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (PubChem CID 18260946) has the molecular formula C15H26N4O9S and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
• PubChem CID: 18260946
• Molecular Formula: C15H26N4O9S
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.14
• IUPAC Name: 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CS)C(C)O)C(=O)O
• InChI: InChI=1S/C15H26N4O9S/c1-5(20)10(18-12(24)7(16)4-29)14(26)17-8(3-9(22)23)13(25)19-11(6(2)21)15(27)28/h5-8,10-11,20-21,29H,3-4,16H2,1-2H3,(H,17,26)(H,18,24)(H,19,25)(H,22,23)(H,27,28)
• InChIKey: QTTWRPNZEFYMKF-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 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (CID 18260946) is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CS)C(C)O)C(=O)O.

What is the InChIKey of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

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

What are the key properties of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic 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 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18260946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).