2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

C22H33N5O7S — CID 22659347

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 22659347) has the molecular formula C22H33N5O7S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 22659347
• Molecular Formula: C22H33N5O7S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CS)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C22H33N5O7S/c1-11(2)7-16(22(33)34)26-21(32)17(10-35)27-20(31)15(8-12-3-5-13(28)6-4-12)25-19(30)14(23)9-18(24)29/h3-6,11,14-17,28,35H,7-10,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,32)(H,27,31)(H,33,34)
• InChIKey: SIQLLDXJOJPNDV-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	-1.35
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-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (CID 22659347) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CS)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)O.

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

The InChIKey is SIQLLDXJOJPNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O7S/c1-11(2)7-16(22(33)34)26-21(32)17(10-35)27-20(31)15(8-12-3-5-13(28)6-4-12)25-19(30)14(23)9-18(24)29/h3-6,11,14-17,28,35H,7-10,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,32)(H,27,31)(H,33,34).

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 511.60 g/mol, XLogP of -1.35, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22659347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).