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

C14H26N4O5S — CID 18484931

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

2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18484931) has the molecular formula C14H26N4O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18484931
• Molecular Formula: C14H26N4O5S
• Molecular Weight: 362.45 g/mol
• Exact Mass: 362.16
• IUPAC Name: 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)CN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H26N4O5S/c1-4-7(2)11(13(21)17-9(6-24)14(22)23)18-12(20)8(3)16-10(19)5-15/h7-9,11,24H,4-6,15H2,1-3H3,(H,16,19)(H,17,21)(H,18,20)(H,22,23)
• InChIKey: KSOKXOIXOLHAMS-UHFFFAOYSA-N
• XLogP: -1.52
• TPSA: 150.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.45
LogP ≤ 5	-1.52
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]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 18484931) is 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is KSOKXOIXOLHAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O5S/c1-4-7(2)11(13(21)17-9(6-24)14(22)23)18-12(20)8(3)16-10(19)5-15/h7-9,11,24H,4-6,15H2,1-3H3,(H,16,19)(H,17,21)(H,18,20)(H,22,23).

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

2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 362.45 g/mol, XLogP of -1.52, 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-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18484931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).