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

C21H28N6O7S — CID 19948104

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

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 19948104) has the molecular formula C21H28N6O7S and a molecular weight of 508.56 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19948104
• Molecular Formula: C21H28N6O7S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.17
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C21H28N6O7S/c22-12(5-10-7-24-13-4-2-1-3-11(10)13)18(30)26-15(8-28)19(31)27-16(9-35)20(32)25-14(21(33)34)6-17(23)29/h1-4,7,12,14-16,24,28,35H,5-6,8-9,22H2,(H2,23,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34)
• InChIKey: UJOLPFJVSMTPHZ-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 229.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 19948104) is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is UJOLPFJVSMTPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O7S/c22-12(5-10-7-24-13-4-2-1-3-11(10)13)18(30)26-15(8-28)19(31)27-16(9-35)20(32)25-14(21(33)34)6-17(23)29/h1-4,7,12,14-16,24,28,35H,5-6,8-9,22H2,(H2,23,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34).

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

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 508.56 g/mol, XLogP of -2.63, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19948104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).