2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C22H31N5O5S — CID 18261420

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 18261420) 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]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 18261420
• 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]acetyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C22H31N5O5S/c1-12(2)7-18(22(31)32)26-19(28)10-25-21(30)17(27-20(29)15(23)11-33)8-13-9-24-16-6-4-3-5-14(13)16/h3-6,9,12,15,17-18,24,33H,7-8,10-11,23H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)(H,31,32)
• InChIKey: BXGCPXANECFSPN-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 166.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• 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]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 18261420) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The InChIKey is BXGCPXANECFSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-12(2)7-18(22(31)32)26-19(28)10-25-21(30)17(27-20(29)15(23)11-33)8-13-9-24-16-6-4-3-5-14(13)16/h3-6,9,12,15,17-18,24,33H,7-8,10-11,23H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)(H,31,32).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 477.59 g/mol, XLogP of 0.18, 12 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]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18261420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).