2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C19H34N4O5S — CID 18262354

About 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 18262354) has the molecular formula C19H34N4O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 18262354
• Molecular Formula: C19H34N4O5S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.22
• IUPAC Name: 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CS)C(C)C)C(=O)O
• InChI: InChI=1S/C19H34N4O5S/c1-10(2)8-13(19(27)28)21-17(25)14-6-5-7-23(14)18(26)15(11(3)4)22-16(24)12(20)9-29/h10-15,29H,5-9,20H2,1-4H3,(H,21,25)(H,22,24)(H,27,28)
• InChIKey: LTHLCRLSASSHFA-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-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 18262354) is 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CS)C(C)C)C(=O)O.

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

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

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

2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic 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-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18262354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).