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

C18H30N4O9S — CID 22703728

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (PubChem CID 22703728) has the molecular formula C18H30N4O9S and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• PubChem CID: 22703728
• Molecular Formula: C18H30N4O9S
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H30N4O9S/c1-8(2)5-9(19)15(27)21-11(6-14(25)26)16(28)22-12(7-32)17(29)20-10(18(30)31)3-4-13(23)24/h8-12,32H,3-7,19H2,1-2H3,(H,20,29)(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,30,31)
• InChIKey: WXIOQJFHZKPAAB-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 225.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	-1.83
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-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (CID 22703728) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is WXIOQJFHZKPAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O9S/c1-8(2)5-9(19)15(27)21-11(6-14(25)26)16(28)22-12(7-32)17(29)20-10(18(30)31)3-4-13(23)24/h8-12,32H,3-7,19H2,1-2H3,(H,20,29)(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,30,31).

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid has a molecular weight of 478.52 g/mol, XLogP of -1.83, 15 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-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22703728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).