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

C23H29N5O9S — CID 19944129

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (PubChem CID 19944129) has the molecular formula C23H29N5O9S and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• PubChem CID: 19944129
• Molecular Formula: C23H29N5O9S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.17
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H29N5O9S/c24-13(7-11-9-25-14-4-2-1-3-12(11)14)20(33)26-15(5-6-18(29)30)21(34)28-17(10-38)22(35)27-16(23(36)37)8-19(31)32/h1-4,9,13,15-17,25,38H,5-8,10,24H2,(H,26,33)(H,27,35)(H,28,34)(H,29,30)(H,31,32)(H,36,37)
• InChIKey: JDCYLIGDVATVFC-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 241.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	-1.15
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-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid (CID 19944129) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is JDCYLIGDVATVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O9S/c24-13(7-11-9-25-14-4-2-1-3-12(11)14)20(33)26-15(5-6-18(29)30)21(34)28-17(10-38)22(35)27-16(23(36)37)8-19(31)32/h1-4,9,13,15-17,25,38H,5-8,10,24H2,(H,26,33)(H,27,35)(H,28,34)(H,29,30)(H,31,32)(H,36,37).

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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid has a molecular weight of 551.58 g/mol, XLogP of -1.15, 15 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-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 19944129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).