4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid

C24H25N3O6S — CID 142902891

About 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid

4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid (PubChem CID 142902891) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
• PubChem CID: 142902891
• Molecular Formula: C24H25N3O6S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.15
• IUPAC Name: 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
• SMILES: O=C(O)CC(NC(=O)[C@@H](S)Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H25N3O6S/c28-21(29)12-18(26-23(31)20(34)10-14-6-2-1-3-7-14)22(30)27-19(24(32)33)11-15-13-25-17-9-5-4-8-16(15)17/h1-9,13,18-20,25,34H,10-12H2,(H,26,31)(H,27,30)(H,28,29)(H,32,33)/t18?,19?,20-/m0/s1
• InChIKey: FTWXREZNZQDLND-MHJFOBGBSA-N
• XLogP: 1.78
• TPSA: 148.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?

The IUPAC name of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid (CID 142902891) is 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?

The canonical SMILES for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid is O=C(O)CC(NC(=O)[C@@H](S)Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?

The InChIKey is FTWXREZNZQDLND-MHJFOBGBSA-N. The full InChI is InChI=1S/C24H25N3O6S/c28-21(29)12-18(26-23(31)20(34)10-14-6-2-1-3-7-14)22(30)27-19(24(32)33)11-15-13-25-17-9-5-4-8-16(15)17/h1-9,13,18-20,25,34H,10-12H2,(H,26,31)(H,27,30)(H,28,29)(H,32,33)/t18?,19?,20-/m0/s1.

What are the key properties of 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid?

4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid has a molecular weight of 483.55 g/mol, XLogP of 1.78, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 142902891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).