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

C17H30N4O8S — CID 22703964

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

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 22703964) has the molecular formula C17H30N4O8S and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-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-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 22703964
• Molecular Formula: C17H30N4O8S
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.18
• IUPAC Name: 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-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)O
• InChI: InChI=1S/C17H30N4O8S/c1-7(2)4-9(18)14(25)19-10(5-12(23)24)15(26)21-13(8(3)22)16(27)20-11(6-30)17(28)29/h7-11,13,22,30H,4-6,18H2,1-3H3,(H,19,25)(H,20,27)(H,21,26)(H,23,24)(H,28,29)
• InChIKey: BRVGREJMZNTCBM-UHFFFAOYSA-N
• XLogP: -2.32
• TPSA: 208.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-hydroxy-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-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 22703964) is 3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-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-hydroxy-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-hydroxy-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)O.

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

The InChIKey is BRVGREJMZNTCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O8S/c1-7(2)4-9(18)14(25)19-10(5-12(23)24)15(26)21-13(8(3)22)16(27)20-11(6-30)17(28)29/h7-11,13,22,30H,4-6,18H2,1-3H3,(H,19,25)(H,20,27)(H,21,26)(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-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 450.51 g/mol, XLogP of -2.32, 13 rotatable bonds, 8 hydrogen bond donors, and 8 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-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22703964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).