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

C21H27N5O7S — CID 18254563

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

3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18254563) has the molecular formula C21H27N5O7S and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18254563
• Molecular Formula: C21H27N5O7S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.16
• IUPAC Name: 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(N)CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C21H27N5O7S/c1-10(24-19(30)13(22)9-34)18(29)25-15(7-17(27)28)20(31)26-16(21(32)33)6-11-8-23-14-5-3-2-4-12(11)14/h2-5,8,10,13,15-16,23,34H,6-7,9,22H2,1H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33)
• InChIKey: ZEERVBGDPODWJP-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 203.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	-1.00
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-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid (CID 18254563) is 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid is CC(NC(=O)C(N)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-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is ZEERVBGDPODWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O7S/c1-10(24-19(30)13(22)9-34)18(29)25-15(7-17(27)28)20(31)26-16(21(32)33)6-11-8-23-14-5-3-2-4-12(11)14/h2-5,8,10,13,15-16,23,34H,6-7,9,22H2,1H3,(H,24,30)(H,25,29)(H,26,31)(H,27,28)(H,32,33).

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

3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 493.54 g/mol, XLogP of -1.00, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18254563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).