2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

C16H30N4O5S — CID 18240505

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18240505) has the molecular formula C16H30N4O5S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18240505
• Molecular Formula: C16H30N4O5S
• Molecular Weight: 390.51 g/mol
• Exact Mass: 390.19
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(N)C(=O)NC(C(=O)NC(C(=O)NC(CS)C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C16H30N4O5S/c1-7(2)11(14(22)18-10(6-26)16(24)25)20-15(23)12(8(3)4)19-13(21)9(5)17/h7-12,26H,6,17H2,1-5H3,(H,18,22)(H,19,21)(H,20,23)(H,24,25)
• InChIKey: CVBUNWCRRCTKCA-UHFFFAOYSA-N
• XLogP: -0.89
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.51
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	6
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-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 18240505) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is CC(N)C(=O)NC(C(=O)NC(C(=O)NC(CS)C(=O)O)C(C)C)C(C)C.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is CVBUNWCRRCTKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O5S/c1-7(2)11(14(22)18-10(6-26)16(24)25)20-15(23)12(8(3)4)19-13(21)9(5)17/h7-12,26H,6,17H2,1-5H3,(H,18,22)(H,19,21)(H,20,23)(H,24,25).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 390.51 g/mol, XLogP of -0.89, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18240505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).