3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid

C24H33N5O7S — CID 22704117

About 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid

3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 22704117) has the molecular formula C24H33N5O7S and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 22704117
• Molecular Formula: C24H33N5O7S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.21
• IUPAC Name: 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H33N5O7S/c1-12(2)7-15(25)21(32)29-19(11-37)23(34)27-17(9-20(30)31)22(33)28-18(24(35)36)8-13-10-26-16-6-4-3-5-14(13)16/h3-6,10,12,15,17-19,26,37H,7-9,11,25H2,1-2H3,(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36)
• InChIKey: DZWYCEPFUBEJLL-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 203.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (CID 22704117) is 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is DZWYCEPFUBEJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O7S/c1-12(2)7-15(25)21(32)29-19(11-37)23(34)27-17(9-20(30)31)22(33)28-18(24(35)36)8-13-10-26-16-6-4-3-5-14(13)16/h3-6,10,12,15,17-19,26,37H,7-9,11,25H2,1-2H3,(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36).

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

3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 535.62 g/mol, XLogP of 0.03, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22704117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).