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

C20H28N6O7S — CID 22653139

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

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22653139) has the molecular formula C20H28N6O7S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22653139
• Molecular Formula: C20H28N6O7S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C20H28N6O7S/c21-11(7-15(22)27)17(29)24-13(8-16(23)28)19(31)25-12(6-10-4-2-1-3-5-10)18(30)26-14(9-34)20(32)33/h1-5,11-14,34H,6-9,21H2,(H2,22,27)(H2,23,28)(H,24,29)(H,25,31)(H,26,30)(H,32,33)
• InChIKey: VXHOABANJIZTRI-UHFFFAOYSA-N
• XLogP: -3.22
• TPSA: 236.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	-3.22
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-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 22653139) is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is NC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CS)C(=O)O.

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

The InChIKey is VXHOABANJIZTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O7S/c21-11(7-15(22)27)17(29)24-13(8-16(23)28)19(31)25-12(6-10-4-2-1-3-5-10)18(30)26-14(9-34)20(32)33/h1-5,11-14,34H,6-9,21H2,(H2,22,27)(H2,23,28)(H,24,29)(H,25,31)(H,26,30)(H,32,33).

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

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 496.55 g/mol, XLogP of -3.22, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22653139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).