2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

C15H23N5O10S — CID 22653358

About 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid

2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 22653358) has the molecular formula C15H23N5O10S and a molecular weight of 465.44 g/mol. Its IUPAC name is 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 22653358
• Molecular Formula: C15H23N5O10S
• Molecular Weight: 465.44 g/mol
• Exact Mass: 465.12
• IUPAC Name: 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C15H23N5O10S/c16-5(1-9(17)21)12(26)18-6(2-10(22)23)13(27)20-8(4-31)14(28)19-7(15(29)30)3-11(24)25/h5-8,31H,1-4,16H2,(H2,17,21)(H,18,26)(H,19,28)(H,20,27)(H,22,23)(H,24,25)(H,29,30)
• InChIKey: DSJGXAVZJZNCCZ-UHFFFAOYSA-N
• XLogP: -4.39
• TPSA: 268.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.44
LogP ≤ 5	-4.39
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-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 22653358) is 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is NC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The InChIKey is DSJGXAVZJZNCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O10S/c16-5(1-9(17)21)12(26)18-6(2-10(22)23)13(27)20-8(4-31)14(28)19-7(15(29)30)3-11(24)25/h5-8,31H,1-4,16H2,(H2,17,21)(H,18,26)(H,19,28)(H,20,27)(H,22,23)(H,24,25)(H,29,30).

What are the key properties of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 465.44 g/mol, XLogP of -4.39, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 22653358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).