2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C13H20N6O5S — CID 18219054

About 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18219054) has the molecular formula C13H20N6O5S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18219054
• Molecular Formula: C13H20N6O5S
• Molecular Weight: 372.41 g/mol
• Exact Mass: 372.12
• IUPAC Name: 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C13H20N6O5S/c14-7(2-10(15)20)11(21)19-9(4-25)12(22)18-8(13(23)24)1-6-3-16-5-17-6/h3,5,7-9,25H,1-2,4,14H2,(H2,15,20)(H,16,17)(H,18,22)(H,19,21)(H,23,24)
• InChIKey: KGCUOPPQTPZILL-UHFFFAOYSA-N
• XLogP: -2.86
• TPSA: 193.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.41
LogP ≤ 5	-2.86
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-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18219054) is 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NC(=O)CC(N)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is KGCUOPPQTPZILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O5S/c14-7(2-10(15)20)11(21)19-9(4-25)12(22)18-8(13(23)24)1-6-3-16-5-17-6/h3,5,7-9,25H,1-2,4,14H2,(H2,15,20)(H,16,17)(H,18,22)(H,19,21)(H,23,24).

What are the key properties of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 372.41 g/mol, XLogP of -2.86, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18219054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).