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

C21H29N5O5S — CID 19943805

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 19943805) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 19943805
• Molecular Formula: C21H29N5O5S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.19
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)CNC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C21H29N5O5S/c1-11(2)18(21(30)31)26-17(27)9-24-20(29)16(10-32)25-19(28)14(22)7-12-8-23-15-6-4-3-5-13(12)15/h3-6,8,11,14,16,18,23,32H,7,9-10,22H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)
• InChIKey: NTLFRNMFXMMTPY-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 166.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	-0.21
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-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 19943805) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is NTLFRNMFXMMTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-11(2)18(21(30)31)26-17(27)9-24-20(29)16(10-32)25-19(28)14(22)7-12-8-23-15-6-4-3-5-13(12)15/h3-6,8,11,14,16,18,23,32H,7,9-10,22H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 463.56 g/mol, XLogP of -0.21, 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-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 19943805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).