2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

C13H22N6O7S — CID 22654917

About 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22654917) has the molecular formula C13H22N6O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22654917
• Molecular Formula: C13H22N6O7S
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.13
• IUPAC Name: 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C13H22N6O7S/c14-5(1-8(15)20)11(23)17-3-10(22)18-6(2-9(16)21)12(24)19-7(4-27)13(25)26/h5-7,27H,1-4,14H2,(H2,15,20)(H2,16,21)(H,17,23)(H,18,22)(H,19,24)(H,25,26)
• InChIKey: QMNPVCBYIWYOGF-UHFFFAOYSA-N
• XLogP: -4.84
• TPSA: 236.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	-4.84
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-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 22654917) is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)CC(N)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is QMNPVCBYIWYOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O7S/c14-5(1-8(15)20)11(23)17-3-10(22)18-6(2-9(16)21)12(24)19-7(4-27)13(25)26/h5-7,27H,1-4,14H2,(H2,15,20)(H2,16,21)(H,17,23)(H,18,22)(H,19,24)(H,25,26).

What are the key properties of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 406.42 g/mol, XLogP of -4.84, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22654917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).