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

C22H33N5O6S — CID 18299582

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

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18299582) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18299582
• Molecular Formula: C22H33N5O6S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C22H33N5O6S/c1-12(2)8-14(23)19(29)25-15(9-13-6-4-3-5-7-13)20(30)26-16(10-18(24)28)21(31)27-17(11-34)22(32)33/h3-7,12,14-17,34H,8-11,23H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)(H,27,31)(H,32,33)
• InChIKey: CYDHFXQGCDZDGL-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	-1.05
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 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 18299582) is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is CYDHFXQGCDZDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-12(2)8-14(23)19(29)25-15(9-13-6-4-3-5-7-13)20(30)26-16(10-18(24)28)21(31)27-17(11-34)22(32)33/h3-7,12,14-17,34H,8-11,23H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)(H,27,31)(H,32,33).

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

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 495.60 g/mol, XLogP of -1.05, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18299582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).