2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

C16H26N6O9S — CID 22653720

About 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (PubChem CID 22653720) has the molecular formula C16H26N6O9S and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• PubChem CID: 22653720
• Molecular Formula: C16H26N6O9S
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.15
• IUPAC Name: 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C16H26N6O9S/c17-6(3-10(18)23)13(27)22-9(5-32)15(29)21-8(4-11(19)24)14(28)20-7(16(30)31)1-2-12(25)26/h6-9,32H,1-5,17H2,(H2,18,23)(H2,19,24)(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31)
• InChIKey: KQYLBNLNFHMCPR-UHFFFAOYSA-N
• XLogP: -4.60
• TPSA: 274.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	-4.60
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-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid (CID 22653720) is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is KQYLBNLNFHMCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O9S/c17-6(3-10(18)23)13(27)22-9(5-32)15(29)21-8(4-11(19)24)14(28)20-7(16(30)31)1-2-12(25)26/h6-9,32H,1-5,17H2,(H2,18,23)(H2,19,24)(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31).

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

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid has a molecular weight of 478.48 g/mol, XLogP of -4.60, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22653720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).