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

C24H31N5O9S — CID 18264392

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

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (PubChem CID 18264392) has the molecular formula C24H31N5O9S and a molecular weight of 565.61 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
• PubChem CID: 18264392
• Molecular Formula: C24H31N5O9S
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
• SMILES: NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C24H31N5O9S/c25-14(5-7-19(30)31)21(34)29-18(11-39)23(36)28-17(9-12-10-26-15-4-2-1-3-13(12)15)22(35)27-16(24(37)38)6-8-20(32)33/h1-4,10,14,16-18,26,39H,5-9,11,25H2,(H,27,35)(H,28,36)(H,29,34)(H,30,31)(H,32,33)(H,37,38)
• InChIKey: LLNLPXGJSLEVCT-UHFFFAOYSA-N
• XLogP: -0.76
• TPSA: 241.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	-0.76
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 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (CID 18264392) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O.

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

The InChIKey is LLNLPXGJSLEVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O9S/c25-14(5-7-19(30)31)21(34)29-18(11-39)23(36)28-17(9-12-10-26-15-4-2-1-3-13(12)15)22(35)27-16(24(37)38)6-8-20(32)33/h1-4,10,14,16-18,26,39H,5-9,11,25H2,(H,27,35)(H,28,36)(H,29,34)(H,30,31)(H,32,33)(H,37,38).

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

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 565.61 g/mol, XLogP of -0.76, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18264392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).