1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C19H32N4O7S — CID 18502695

About 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18502695) has the molecular formula C19H32N4O7S and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18502695
• Molecular Formula: C19H32N4O7S
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.20
• IUPAC Name: 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C19H32N4O7S/c1-3-10(2)15(20)17(27)21-11(6-7-14(24)25)16(26)22-12(9-31)18(28)23-8-4-5-13(23)19(29)30/h10-13,15,31H,3-9,20H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)(H,29,30)
• InChIKey: ZIXKCSHVUCZDSQ-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 179.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	6
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 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18502695) is 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is ZIXKCSHVUCZDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O7S/c1-3-10(2)15(20)17(27)21-11(6-7-14(24)25)16(26)22-12(9-31)18(28)23-8-4-5-13(23)19(29)30/h10-13,15,31H,3-9,20H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)(H,29,30).

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

1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 460.55 g/mol, XLogP of -0.80, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18502695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).