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

C22H29N5O7S — CID 19943651

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

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 19943651) has the molecular formula C22H29N5O7S and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 19943651
• Molecular Formula: C22H29N5O7S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.18
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CC(NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H29N5O7S/c1-11(19(30)26-16(22(33)34)6-7-18(28)29)25-21(32)17(10-35)27-20(31)14(23)8-12-9-24-15-5-3-2-4-13(12)15/h2-5,9,11,14,16-17,24,35H,6-8,10,23H2,1H3,(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34)
• InChIKey: WJVHZTXCNHZERF-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 203.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	8
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-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid (CID 19943651) is 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid.

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

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

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

The InChIKey is WJVHZTXCNHZERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O7S/c1-11(19(30)26-16(22(33)34)6-7-18(28)29)25-21(32)17(10-35)27-20(31)14(23)8-12-9-24-15-5-3-2-4-13(12)15/h2-5,9,11,14,16-17,24,35H,6-8,10,23H2,1H3,(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34).

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

2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 507.57 g/mol, XLogP of -0.61, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 19943651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).