2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

C18H26N6O9S — CID 18494332

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (PubChem CID 18494332) has the molecular formula C18H26N6O9S and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
• PubChem CID: 18494332
• Molecular Formula: C18H26N6O9S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.15
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C18H26N6O9S/c19-9(3-8-5-20-7-21-8)15(29)24-12(6-34)17(31)22-10(1-2-13(25)26)16(30)23-11(18(32)33)4-14(27)28/h5,7,9-12,34H,1-4,6,19H2,(H,20,21)(H,22,31)(H,23,30)(H,24,29)(H,25,26)(H,27,28)(H,32,33)
• InChIKey: OCORQAZDAMEFAZ-UHFFFAOYSA-N
• XLogP: -2.91
• TPSA: 253.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (CID 18494332) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?

The InChIKey is OCORQAZDAMEFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O9S/c19-9(3-8-5-20-7-21-8)15(29)24-12(6-34)17(31)22-10(1-2-13(25)26)16(30)23-11(18(32)33)4-14(27)28/h5,7,9-12,34H,1-4,6,19H2,(H,20,21)(H,22,31)(H,23,30)(H,24,29)(H,25,26)(H,27,28)(H,32,33).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid has a molecular weight of 502.51 g/mol, XLogP of -2.91, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18494332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).