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

C18H30N6O6S — CID 18496319

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18496319) has the molecular formula C18H30N6O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18496319
• Molecular Formula: C18H30N6O6S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.19
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CS)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C18H30N6O6S/c1-3-9(2)14(24-15(26)11(19)4-10-5-20-8-21-10)17(28)23-13(7-31)16(27)22-12(6-25)18(29)30/h5,8-9,11-14,25,31H,3-4,6-7,19H2,1-2H3,(H,20,21)(H,22,27)(H,23,28)(H,24,26)(H,29,30)
• InChIKey: PFEQIDUGICQAAV-UHFFFAOYSA-N
• XLogP: -2.21
• TPSA: 199.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (CID 18496319) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is PFEQIDUGICQAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O6S/c1-3-9(2)14(24-15(26)11(19)4-10-5-20-8-21-10)17(28)23-13(7-31)16(27)22-12(6-25)18(29)30/h5,8-9,11-14,25,31H,3-4,6-7,19H2,1-2H3,(H,20,21)(H,22,27)(H,23,28)(H,24,26)(H,29,30).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 458.54 g/mol, XLogP of -2.21, 13 rotatable bonds, 8 hydrogen bond donors, and 8 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-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18496319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).