4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C24H33N5O7S — CID 19944145

About 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 19944145) has the molecular formula C24H33N5O7S and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 19944145
• Molecular Formula: C24H33N5O7S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.21
• IUPAC Name: 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H33N5O7S/c1-12(2)20(24(35)36)29-23(34)18(11-37)28-22(33)17(7-8-19(30)31)27-21(32)15(25)9-13-10-26-16-6-4-3-5-14(13)16/h3-6,10,12,15,17-18,20,26,37H,7-9,11,25H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)
• InChIKey: YVWUBFWZEFGKNV-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 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 19944145) is 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

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

What are the key properties of 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic 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 4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19944145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).