2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

C15H28N4O6S — CID 18297477

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 18297477) has the molecular formula C15H28N4O6S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• PubChem CID: 18297477
• Molecular Formula: C15H28N4O6S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.17
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C15H28N4O6S/c1-4-7(2)11(16)14(23)18-9(5-20)12(21)19-10(6-26)13(22)17-8(3)15(24)25/h7-11,20,26H,4-6,16H2,1-3H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25)
• InChIKey: OADJSYPBBPCSDK-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 170.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	7
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-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 18297477) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is CCC(C)C(N)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The InChIKey is OADJSYPBBPCSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6S/c1-4-7(2)11(16)14(23)18-9(5-20)12(21)19-10(6-26)13(22)17-8(3)15(24)25/h7-11,20,26H,4-6,16H2,1-3H3,(H,17,22)(H,18,23)(H,19,21)(H,24,25).

What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 392.48 g/mol, XLogP of -2.16, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18297477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).