3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C15H27N5O8 — CID 18486171

About 3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18486171) has the molecular formula C15H27N5O8 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18486171
• Molecular Formula: C15H27N5O8
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.19
• IUPAC Name: 3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C15H27N5O8/c16-4-2-1-3-8(13(25)20-10(7-21)15(27)28)19-14(26)9(5-12(23)24)18-11(22)6-17/h8-10,21H,1-7,16-17H2,(H,18,22)(H,19,26)(H,20,25)(H,23,24)(H,27,28)
• InChIKey: IIEBTNXCTQIXCF-UHFFFAOYSA-N
• XLogP: -3.92
• TPSA: 234.17 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	405.41
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	8
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 3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 18486171) is 3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is NCCCCC(NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)NC(CO)C(=O)O.

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

The InChIKey is IIEBTNXCTQIXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O8/c16-4-2-1-3-8(13(25)20-10(7-21)15(27)28)19-14(26)9(5-12(23)24)18-11(22)6-17/h8-10,21H,1-7,16-17H2,(H,18,22)(H,19,26)(H,20,25)(H,23,24)(H,27,28).

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

3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 405.41 g/mol, XLogP of -3.92, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-aminoacetyl)amino]-4-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18486171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).