2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid

C15H27N5O7S — CID 18478381

About 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid

2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 18478381) has the molecular formula C15H27N5O7S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
• PubChem CID: 18478381
• Molecular Formula: C15H27N5O7S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.16
• IUPAC Name: 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
• SMILES: CC(NC(=O)C(CS)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C15H27N5O7S/c1-6(12(23)20-11(7(2)21)15(26)27)18-14(25)9(5-28)19-13(24)8(16)3-4-10(17)22/h6-9,11,21,28H,3-5,16H2,1-2H3,(H2,17,22)(H,18,25)(H,19,24)(H,20,23)(H,26,27)
• InChIKey: FJHKRJDARWROIQ-UHFFFAOYSA-N
• XLogP: -3.55
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	-3.55
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-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (CID 18478381) is 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is CC(NC(=O)C(CS)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

The InChIKey is FJHKRJDARWROIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O7S/c1-6(12(23)20-11(7(2)21)15(26)27)18-14(25)9(5-28)19-13(24)8(16)3-4-10(17)22/h6-9,11,21,28H,3-5,16H2,1-2H3,(H2,17,22)(H,18,25)(H,19,24)(H,20,23)(H,26,27).

What are the key properties of 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?

2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 421.48 g/mol, XLogP of -3.55, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18478381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).