3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C18H32N4O7S — CID 22704024

About 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22704024) has the molecular formula C18H32N4O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 22704024
• Molecular Formula: C18H32N4O7S
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.20
• IUPAC Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(CS)C(=O)O)C(C)C
• InChI: InChI=1S/C18H32N4O7S/c1-8(2)5-10(19)15(25)20-11(6-13(23)24)16(26)22-14(9(3)4)17(27)21-12(7-30)18(28)29/h8-12,14,30H,5-7,19H2,1-4H3,(H,20,25)(H,21,27)(H,22,26)(H,23,24)(H,28,29)
• InChIKey: UHTRPERITYWBDI-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	-1.04
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-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 22704024) is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(CS)C(=O)O)C(C)C.

What is the InChIKey of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is UHTRPERITYWBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7S/c1-8(2)5-10(19)15(25)20-11(6-13(23)24)16(26)22-14(9(3)4)17(27)21-12(7-30)18(28)29/h8-12,14,30H,5-7,19H2,1-4H3,(H,20,25)(H,21,27)(H,22,26)(H,23,24)(H,28,29).

What are the key properties of 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 448.54 g/mol, XLogP of -1.04, 13 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-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22704024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).