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

C18H28N6O7S2 — CID 18257747

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

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid (PubChem CID 18257747) has the molecular formula C18H28N6O7S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
• PubChem CID: 18257747
• Molecular Formula: C18H28N6O7S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.15
• IUPAC Name: 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C18H28N6O7S2/c1-33-3-2-11(18(30)31)22-17(29)13(5-14(25)26)24-16(28)12(4-9-6-20-8-21-9)23-15(27)10(19)7-32/h6,8,10-13,32H,2-5,7,19H2,1H3,(H,20,21)(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H,30,31)
• InChIKey: JGXGCZXRVZHIOZ-UHFFFAOYSA-N
• XLogP: -2.02
• TPSA: 216.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	8
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-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid (CID 18257747) is 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is JGXGCZXRVZHIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O7S2/c1-33-3-2-11(18(30)31)22-17(29)13(5-14(25)26)24-16(28)12(4-9-6-20-8-21-9)23-15(27)10(19)7-32/h6,8,10-13,32H,2-5,7,19H2,1H3,(H,20,21)(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H,30,31).

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

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 504.59 g/mol, XLogP of -2.02, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18257747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).