3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C15H26N4O7S — CID 22703730

About 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22703730) has the molecular formula C15H26N4O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 22703730
• Molecular Formula: C15H26N4O7S
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.15
• IUPAC Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H26N4O7S/c1-7(2)3-8(16)13(24)18-9(4-11(20)21)15(26)19-10(6-27)14(25)17-5-12(22)23/h7-10,27H,3-6,16H2,1-2H3,(H,17,25)(H,18,24)(H,19,26)(H,20,21)(H,22,23)
• InChIKey: NWGCPBZKKDUVDS-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	-2.07
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 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 22703730) is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)O.

What is the InChIKey of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is NWGCPBZKKDUVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7S/c1-7(2)3-8(16)13(24)18-9(4-11(20)21)15(26)19-10(6-27)14(25)17-5-12(22)23/h7-10,27H,3-6,16H2,1-2H3,(H,17,25)(H,18,24)(H,19,26)(H,20,21)(H,22,23).

What are the key properties of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 406.46 g/mol, XLogP of -2.07, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22703730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).