2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C19H34N4O5S — CID 22704338

About 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 22704338) has the molecular formula C19H34N4O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 22704338
• Molecular Formula: C19H34N4O5S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.22
• IUPAC Name: 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C19H34N4O5S/c1-10(2)8-12(20)16(24)21-13(9-29)18(26)23-7-5-6-14(23)17(25)22-15(11(3)4)19(27)28/h10-15,29H,5-9,20H2,1-4H3,(H,21,24)(H,22,25)(H,27,28)
• InChIKey: TXHSLTGGHNHPJI-UHFFFAOYSA-N
• XLogP: -0.01
• TPSA: 141.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 22704338) is 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)CC(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is TXHSLTGGHNHPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O5S/c1-10(2)8-12(20)16(24)21-13(9-29)18(26)23-7-5-6-14(23)17(25)22-15(11(3)4)19(27)28/h10-15,29H,5-9,20H2,1-4H3,(H,21,24)(H,22,25)(H,27,28).

What are the key properties of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 430.57 g/mol, XLogP of -0.01, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22704338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).