2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C17H32N4O5S — CID 18488859

About 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18488859) has the molecular formula C17H32N4O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18488859
• Molecular Formula: C17H32N4O5S
• Molecular Weight: 404.53 g/mol
• Exact Mass: 404.21
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(C)C)NC(=O)CN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H32N4O5S/c1-5-10(4)14(16(24)20-12(8-27)17(25)26)21-15(23)11(6-9(2)3)19-13(22)7-18/h9-12,14,27H,5-8,18H2,1-4H3,(H,19,22)(H,20,24)(H,21,23)(H,25,26)
• InChIKey: KXZJSCDQSGSMTA-UHFFFAOYSA-N
• XLogP: -0.49
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.53
LogP ≤ 5	-0.49
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-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 18488859) is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C(CC(C)C)NC(=O)CN)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is KXZJSCDQSGSMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O5S/c1-5-10(4)14(16(24)20-12(8-27)17(25)26)21-15(23)11(6-9(2)3)19-13(22)7-18/h9-12,14,27H,5-8,18H2,1-4H3,(H,19,22)(H,20,24)(H,21,23)(H,25,26).

What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 404.53 g/mol, XLogP of -0.49, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18488859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).