2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

C16H26N6O7S — CID 18498702

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18498702) has the molecular formula C16H26N6O7S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18498702
• Molecular Formula: C16H26N6O7S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.16
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C16H26N6O7S/c1-7(24)12(16(28)29)22-15(27)11(5-30)21-14(26)10(4-23)20-13(25)9(17)2-8-3-18-6-19-8/h3,6-7,9-12,23-24,30H,2,4-5,17H2,1H3,(H,18,19)(H,20,25)(H,21,26)(H,22,27)(H,28,29)
• InChIKey: BNAUDYSSFZSEAN-UHFFFAOYSA-N
• XLogP: -3.88
• TPSA: 219.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	-3.88
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-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (CID 18498702) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is BNAUDYSSFZSEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O7S/c1-7(24)12(16(28)29)22-15(27)11(5-30)21-14(26)10(4-23)20-13(25)9(17)2-8-3-18-6-19-8/h3,6-7,9-12,23-24,30H,2,4-5,17H2,1H3,(H,18,19)(H,20,25)(H,21,26)(H,22,27)(H,28,29).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 446.49 g/mol, XLogP of -3.88, 12 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-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18498702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).