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

C15H27N5O7S — CID 18250981

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

3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18250981) has the molecular formula C15H27N5O7S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18250981
• Molecular Formula: C15H27N5O7S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.16
• IUPAC Name: 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H27N5O7S/c16-4-2-1-3-9(19-13(25)8(17)5-11(21)22)15(27)20-10(7-28)14(26)18-6-12(23)24/h8-10,28H,1-7,16-17H2,(H,18,26)(H,19,25)(H,20,27)(H,21,22)(H,23,24)
• InChIKey: SNLXOWFMRCWBRW-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 18250981) is 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is SNLXOWFMRCWBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O7S/c16-4-2-1-3-9(19-13(25)8(17)5-11(21)22)15(27)20-10(7-28)14(26)18-6-12(23)24/h8-10,28H,1-7,16-17H2,(H,18,26)(H,19,25)(H,20,27)(H,21,22)(H,23,24).

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

3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 421.48 g/mol, XLogP of -2.98, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18250981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).