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

C16H29N5O8 — CID 18253040

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

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 18253040) has the molecular formula C16H29N5O8 and a molecular weight of 419.44 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 18253040
• Molecular Formula: C16H29N5O8
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.20
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C16H29N5O8/c1-8(22)13(21-14(26)9(18)6-12(24)25)15(27)19-7-11(23)20-10(16(28)29)4-2-3-5-17/h8-10,13,22H,2-7,17-18H2,1H3,(H,19,27)(H,20,23)(H,21,26)(H,24,25)(H,28,29)
• InChIKey: MLKWVPMRUKGDFJ-UHFFFAOYSA-N
• XLogP: -3.53
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	-3.53
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 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid (CID 18253040) is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid.

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

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

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

The InChIKey is MLKWVPMRUKGDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O8/c1-8(22)13(21-14(26)9(18)6-12(24)25)15(27)19-7-11(23)20-10(16(28)29)4-2-3-5-17/h8-10,13,22H,2-7,17-18H2,1H3,(H,19,27)(H,20,23)(H,21,26)(H,24,25)(H,28,29).

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

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 419.44 g/mol, XLogP of -3.53, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 18253040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).