2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

C24H35N5O5S — CID 19947206

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 19947206) has the molecular formula C24H35N5O5S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
• PubChem CID: 19947206
• Molecular Formula: C24H35N5O5S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
• SMILES: CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)C
• InChI: InChI=1S/C24H35N5O5S/c1-13(2)20(23(32)27-14(3)24(33)34)29-22(31)19(9-10-35-4)28-21(30)17(25)11-15-12-26-18-8-6-5-7-16(15)18/h5-8,12-14,17,19-20,26H,9-11,25H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)
• InChIKey: PGPSTYBWXIIKPA-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 166.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 19947206) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(C)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The InChIKey is PGPSTYBWXIIKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O5S/c1-13(2)20(23(32)27-14(3)24(33)34)29-22(31)19(9-10-35-4)28-21(30)17(25)11-15-12-26-18-8-6-5-7-16(15)18/h5-8,12-14,17,19-20,26H,9-11,25H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 505.64 g/mol, XLogP of 1.01, 13 rotatable bonds, 6 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]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 19947206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).