2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C18H24N4O5S — CID 18224266

About 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18224266) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18224266
• Molecular Formula: C18H24N4O5S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.15
• IUPAC Name: 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C18H24N4O5S/c1-9(23)15(19)17(25)22-14(8-28)16(24)21-13(18(26)27)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13-15,20,23,28H,6,8,19H2,1H3,(H,21,24)(H,22,25)(H,26,27)
• InChIKey: VLIUBAATANYCOY-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 157.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18224266) is 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

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

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

The InChIKey is VLIUBAATANYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-9(23)15(19)17(25)22-14(8-28)16(24)21-13(18(26)27)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13-15,20,23,28H,6,8,19H2,1H3,(H,21,24)(H,22,25)(H,26,27).

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

2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 408.48 g/mol, XLogP of -0.60, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18224266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).