2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid

C21H29N5O6S — CID 18254841

About 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18254841) has the molecular formula C21H29N5O6S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18254841
• Molecular Formula: C21H29N5O6S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.18
• IUPAC Name: 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C21H29N5O6S/c1-10(24-19(29)14(22)9-33)18(28)25-16(20(30)26-17(11(2)27)21(31)32)7-12-8-23-15-6-4-3-5-13(12)15/h3-6,8,10-11,14,16-17,23,27,33H,7,9,22H2,1-2H3,(H,24,29)(H,25,28)(H,26,30)(H,31,32)
• InChIKey: LHHFGLVSQJBSEY-UHFFFAOYSA-N
• XLogP: -1.09
• TPSA: 186.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	-1.09
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 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid (CID 18254841) is 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid.

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

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

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

The InChIKey is LHHFGLVSQJBSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6S/c1-10(24-19(29)14(22)9-33)18(28)25-16(20(30)26-17(11(2)27)21(31)32)7-12-8-23-15-6-4-3-5-13(12)15/h3-6,8,10-11,14,16-17,23,27,33H,7,9,22H2,1-2H3,(H,24,29)(H,25,28)(H,26,30)(H,31,32).

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

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 479.56 g/mol, XLogP of -1.09, 11 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18254841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).