6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

C18H32N6O9 — CID 18247634

About 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (PubChem CID 18247634) has the molecular formula C18H32N6O9 and a molecular weight of 476.49 g/mol. Its IUPAC name is 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• PubChem CID: 18247634
• Molecular Formula: C18H32N6O9
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.22
• IUPAC Name: 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C18H32N6O9/c1-8(25)14(17(31)22-10(18(32)33)4-2-3-5-19)24-16(30)11(7-12(21)26)23-15(29)9(20)6-13(27)28/h8-11,14,25H,2-7,19-20H2,1H3,(H2,21,26)(H,22,31)(H,23,29)(H,24,30)(H,27,28)(H,32,33)
• InChIKey: JRYAHZOJLNMBCN-UHFFFAOYSA-N
• XLogP: -4.29
• TPSA: 277.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid (CID 18247634) is 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

The InChIKey is JRYAHZOJLNMBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O9/c1-8(25)14(17(31)22-10(18(32)33)4-2-3-5-19)24-16(30)11(7-12(21)26)23-15(29)9(20)6-13(27)28/h8-11,14,25H,2-7,19-20H2,1H3,(H2,21,26)(H,22,31)(H,23,29)(H,24,30)(H,27,28)(H,32,33).

What are the key properties of 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid has a molecular weight of 476.49 g/mol, XLogP of -4.29, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 18247634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).