4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C21H31N5O6S — CID 18262328

About 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18262328) has the molecular formula C21H31N5O6S and a molecular weight of 481.58 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18262328
• Molecular Formula: C21H31N5O6S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.20
• IUPAC Name: 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H31N5O6S/c1-11(2)17(26-18(28)13(22)10-33)20(30)24-14(8-12-6-4-3-5-7-12)19(29)25-15(21(31)32)9-16(23)27/h3-7,11,13-15,17,33H,8-10,22H2,1-2H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32)
• InChIKey: UOWSLUXVFSXMIV-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 18262328) is 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)CS)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is UOWSLUXVFSXMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6S/c1-11(2)17(26-18(28)13(22)10-33)20(30)24-14(8-12-6-4-3-5-7-12)19(29)25-15(21(31)32)9-16(23)27/h3-7,11,13-15,17,33H,8-10,22H2,1-2H3,(H2,23,27)(H,24,30)(H,25,29)(H,26,28)(H,31,32).

What are the key properties of 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 481.58 g/mol, XLogP of -1.44, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18262328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).