4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

C14H24N4O8S — CID 18491140

About 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid

4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (PubChem CID 18491140) has the molecular formula C14H24N4O8S and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
• PubChem CID: 18491140
• Molecular Formula: C14H24N4O8S
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.13
• IUPAC Name: 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H24N4O8S/c1-6(19)11(18-9(20)4-15)13(24)16-7(2-3-10(21)22)12(23)17-8(5-27)14(25)26/h6-8,11,19,27H,2-5,15H2,1H3,(H,16,24)(H,17,23)(H,18,20)(H,21,22)(H,25,26)
• InChIKey: PFUGVNMREATHGG-UHFFFAOYSA-N
• XLogP: -3.34
• TPSA: 208.15 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	408.43
LogP ≤ 5	-3.34
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 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid (CID 18491140) is 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is CC(O)C(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

The InChIKey is PFUGVNMREATHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O8S/c1-6(19)11(18-9(20)4-15)13(24)16-7(2-3-10(21)22)12(23)17-8(5-27)14(25)26/h6-8,11,19,27H,2-5,15H2,1H3,(H,16,24)(H,17,23)(H,18,20)(H,21,22)(H,25,26).

What are the key properties of 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid?

4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid has a molecular weight of 408.43 g/mol, XLogP of -3.34, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18491140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).