4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

C16H24N6O7S — CID 18257388

About 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18257388) has the molecular formula C16H24N6O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18257388
• Molecular Formula: C16H24N6O7S
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.14
• IUPAC Name: 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: NC(CS)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C16H24N6O7S/c17-9(6-30)14(26)19-5-12(23)21-10(1-2-13(24)25)15(27)22-11(16(28)29)3-8-4-18-7-20-8/h4,7,9-11,30H,1-3,5-6,17H2,(H,18,20)(H,19,26)(H,21,23)(H,22,27)(H,24,25)(H,28,29)
• InChIKey: NZWOWSSZTOQLCQ-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 216.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	-2.76
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-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (CID 18257388) is 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is NC(CS)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is NZWOWSSZTOQLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O7S/c17-9(6-30)14(26)19-5-12(23)21-10(1-2-13(24)25)15(27)22-11(16(28)29)3-8-4-18-7-20-8/h4,7,9-11,30H,1-3,5-6,17H2,(H,18,20)(H,19,26)(H,21,23)(H,22,27)(H,24,25)(H,28,29).

What are the key properties of 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 444.47 g/mol, XLogP of -2.76, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18257388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).