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

C22H31N5O5S — CID 18261289

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 18261289) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
• PubChem CID: 18261289
• Molecular Formula: C22H31N5O5S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.20
• IUPAC Name: 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid
• SMILES: CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CS)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C22H31N5O5S/c1-11(2)18(22(31)32)27-19(28)12(3)25-21(30)17(26-20(29)15(23)10-33)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9,11-12,15,17-18,24,33H,8,10,23H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)
• InChIKey: ZJMGCWNJYMBXGW-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 166.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid (CID 18261289) is 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CS)C(=O)NC(C(=O)O)C(C)C.

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

The InChIKey is ZJMGCWNJYMBXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-11(2)18(22(31)32)27-19(28)12(3)25-21(30)17(26-20(29)15(23)10-33)8-13-9-24-16-7-5-4-6-14(13)16/h4-7,9,11-12,15,17-18,24,33H,8,10,23H2,1-3H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32).

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

2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 477.59 g/mol, XLogP of 0.18, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18261289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).