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

C17H28N6O5S — CID 18492729

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

2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18492729) has the molecular formula C17H28N6O5S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18492729
• Molecular Formula: C17H28N6O5S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.18
• IUPAC Name: 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CS)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C17H28N6O5S/c1-8(2)13(17(27)28)23-16(26)12(6-29)22-14(24)9(3)21-15(25)11(18)4-10-5-19-7-20-10/h5,7-9,11-13,29H,4,6,18H2,1-3H3,(H,19,20)(H,21,25)(H,22,24)(H,23,26)(H,27,28)
• InChIKey: NTGPRZSZZUQWJE-UHFFFAOYSA-N
• XLogP: -1.58
• TPSA: 179.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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]propanoylamino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 18492729) is 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is NTGPRZSZZUQWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5S/c1-8(2)13(17(27)28)23-16(26)12(6-29)22-14(24)9(3)21-15(25)11(18)4-10-5-19-7-20-10/h5,7-9,11-13,29H,4,6,18H2,1-3H3,(H,19,20)(H,21,25)(H,22,24)(H,23,26)(H,27,28).

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

2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 428.52 g/mol, XLogP of -1.58, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18492729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).