2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C19H32N4O9S — CID 18258579

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 18258579) has the molecular formula C19H32N4O9S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• PubChem CID: 18258579
• Molecular Formula: C19H32N4O9S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• SMILES: CC(C)CC(NC(=O)C(N)CS)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H32N4O9S/c1-9(2)7-13(23-16(28)10(20)8-33)18(30)21-11(3-5-14(24)25)17(29)22-12(19(31)32)4-6-15(26)27/h9-13,33H,3-8,20H2,1-2H3,(H,21,30)(H,22,29)(H,23,28)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: PDFCPMCAUQXNOZ-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 225.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 18258579) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is PDFCPMCAUQXNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O9S/c1-9(2)7-13(23-16(28)10(20)8-33)18(30)21-11(3-5-14(24)25)17(29)22-12(19(31)32)4-6-15(26)27/h9-13,33H,3-8,20H2,1-2H3,(H,21,30)(H,22,29)(H,23,28)(H,24,25)(H,26,27)(H,31,32).

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 492.55 g/mol, XLogP of -1.44, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18258579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).