2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C15H28N4O6S — CID 18261019

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 18261019) has the molecular formula C15H28N4O6S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
• PubChem CID: 18261019
• Molecular Formula: C15H28N4O6S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)CS)C(C)O)C(=O)O
• InChI: InChI=1S/C15H28N4O6S/c1-4-7(2)11(15(24)25)18-10(21)5-17-14(23)12(8(3)20)19-13(22)9(16)6-26/h7-9,11-12,20,26H,4-6,16H2,1-3H3,(H,17,23)(H,18,21)(H,19,22)(H,24,25)
• InChIKey: PMMOKSKQJPJAFT-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	7
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 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 18261019) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)CS)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The InChIKey is PMMOKSKQJPJAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6S/c1-4-7(2)11(15(24)25)18-10(21)5-17-14(23)12(8(3)20)19-13(22)9(16)6-26/h7-9,11-12,20,26H,4-6,16H2,1-3H3,(H,17,23)(H,18,21)(H,19,22)(H,24,25).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 392.48 g/mol, XLogP of -2.16, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18261019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).