5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C14H25N5O7S — CID 18486661

About 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18486661) has the molecular formula C14H25N5O7S and a molecular weight of 407.45 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18486661
• Molecular Formula: C14H25N5O7S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.15
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C14H25N5O7S/c1-6(20)11(19-12(23)8(5-27)17-10(22)4-15)13(24)18-7(14(25)26)2-3-9(16)21/h6-8,11,20,27H,2-5,15H2,1H3,(H2,16,21)(H,17,22)(H,18,24)(H,19,23)(H,25,26)
• InChIKey: FJTRGPJGPKGKNN-UHFFFAOYSA-N
• XLogP: -3.94
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	-3.94
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 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 18486661) is 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(CS)NC(=O)CN)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is FJTRGPJGPKGKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O7S/c1-6(20)11(19-12(23)8(5-27)17-10(22)4-15)13(24)18-7(14(25)26)2-3-9(16)21/h6-8,11,20,27H,2-5,15H2,1H3,(H2,16,21)(H,17,22)(H,18,24)(H,19,23)(H,25,26).

What are the key properties of 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 407.45 g/mol, XLogP of -3.94, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18486661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).