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

C17H31N5O7S — CID 18311666

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

4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid (PubChem CID 18311666) has the molecular formula C17H31N5O7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18311666
• Molecular Formula: C17H31N5O7S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.19
• IUPAC Name: 4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid
• SMILES: CSCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H31N5O7S/c1-30-7-5-10(19)15(27)22-12(8-13(23)24)17(29)21-11(4-2-3-6-18)16(28)20-9-14(25)26/h10-12H,2-9,18-19H2,1H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26)
• InChIKey: ZBHMGJXUDIMFHZ-UHFFFAOYSA-N
• XLogP: -2.16
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid (CID 18311666) is 4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is ZBHMGJXUDIMFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7S/c1-30-7-5-10(19)15(27)22-12(8-13(23)24)17(29)21-11(4-2-3-6-18)16(28)20-9-14(25)26/h10-12H,2-9,18-19H2,1H3,(H,20,28)(H,21,29)(H,22,27)(H,23,24)(H,25,26).

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

4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid has a molecular weight of 449.53 g/mol, XLogP of -2.16, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18311666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).