3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C17H31N5O7 — CID 18254313

About 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18254313) has the molecular formula C17H31N5O7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18254313
• Molecular Formula: C17H31N5O7
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.22
• IUPAC Name: 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H31N5O7/c1-9(2)14(22-15(27)10(19)7-12(23)24)17(29)21-11(5-3-4-6-18)16(28)20-8-13(25)26/h9-11,14H,3-8,18-19H2,1-2H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26)
• InChIKey: QRKDCALGQNBDAG-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18254313) is 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)NCC(=O)O.

What is the InChIKey of 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is QRKDCALGQNBDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7/c1-9(2)14(22-15(27)10(19)7-12(23)24)17(29)21-11(5-3-4-6-18)16(28)20-8-13(25)26/h9-11,14H,3-8,18-19H2,1-2H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26).

What are the key properties of 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 417.46 g/mol, XLogP of -2.26, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18254313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).