4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

C19H34N4O7S — CID 22704159

About 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (PubChem CID 22704159) has the molecular formula C19H34N4O7S and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
• PubChem CID: 22704159
• Molecular Formula: C19H34N4O7S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.21
• IUPAC Name: 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C19H34N4O7S/c1-9(2)7-11(20)16(26)22-13(8-31)18(28)21-12(5-6-14(24)25)17(27)23-15(10(3)4)19(29)30/h9-13,15,31H,5-8,20H2,1-4H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30)
• InChIKey: PYNHZQCKIDGZFU-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	-0.65
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-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (CID 22704159) is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The InChIKey is PYNHZQCKIDGZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O7S/c1-9(2)7-11(20)16(26)22-13(8-31)18(28)21-12(5-6-14(24)25)17(27)23-15(10(3)4)19(29)30/h9-13,15,31H,5-8,20H2,1-4H3,(H,21,28)(H,22,26)(H,23,27)(H,24,25)(H,29,30).

What are the key properties of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 462.57 g/mol, XLogP of -0.65, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 22704159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).