3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

C17H26N6O8S — CID 18499070

About 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid

3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (PubChem CID 18499070) has the molecular formula C17H26N6O8S and a molecular weight of 474.50 g/mol. Its IUPAC name is 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
• PubChem CID: 18499070
• Molecular Formula: C17H26N6O8S
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.15
• IUPAC Name: 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H26N6O8S/c1-7(24)13(23-14(27)9(18)2-8-4-19-6-20-8)16(29)21-10(3-12(25)26)15(28)22-11(5-32)17(30)31/h4,6-7,9-11,13,24,32H,2-3,5,18H2,1H3,(H,19,20)(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31)
• InChIKey: CAPLRNAKBMESOE-UHFFFAOYSA-N
• XLogP: -3.40
• TPSA: 236.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	-3.40
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 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid (CID 18499070) is 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

The InChIKey is CAPLRNAKBMESOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O8S/c1-7(24)13(23-14(27)9(18)2-8-4-19-6-20-8)16(29)21-10(3-12(25)26)15(28)22-11(5-32)17(30)31/h4,6-7,9-11,13,24,32H,2-3,5,18H2,1H3,(H,19,20)(H,21,29)(H,22,28)(H,23,27)(H,25,26)(H,30,31).

What are the key properties of 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid?

3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid has a molecular weight of 474.50 g/mol, XLogP of -3.40, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18499070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).