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

C22H28N6O8S — CID 19943708

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

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 19943708) has the molecular formula C22H28N6O8S and a molecular weight of 536.57 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19943708
• Molecular Formula: C22H28N6O8S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.17
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C22H28N6O8S/c23-12(5-10-8-25-13-4-2-1-3-11(10)13)19(32)28-16(9-37)21(34)26-14(7-18(30)31)20(33)27-15(22(35)36)6-17(24)29/h1-4,8,12,14-16,25,37H,5-7,9,23H2,(H2,24,29)(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)
• InChIKey: GHUWWWRQJQOKHI-UHFFFAOYSA-N
• XLogP: -2.14
• TPSA: 246.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	-2.14
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-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid (CID 19943708) is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]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-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)C(CS)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-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is GHUWWWRQJQOKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O8S/c23-12(5-10-8-25-13-4-2-1-3-11(10)13)19(32)28-16(9-37)21(34)26-14(7-18(30)31)20(33)27-15(22(35)36)6-17(24)29/h1-4,8,12,14-16,25,37H,5-7,9,23H2,(H2,24,29)(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36).

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

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 536.57 g/mol, XLogP of -2.14, 14 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-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19943708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).