2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid

C17H33N3O4 — CID 89064723

IUPAC2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid
SMILESCCC(C)(NCCCCCC(=O)C(C)N)C(=O)CCC(N)C(=O)O
InChIInChI=1S/C17H33N3O4/c1-4-17(3,15(22)10-9-13(19)16(23)24)20-11-7-5-6-8-14(21)12(2)18/h12-13,20H,4-11,18-19H2,1-3H3,(H,23,24)
InChIKeyAKQWUMADEJNPIN-UHFFFAOYSA-N
MW343.47 g/mol
LogP0.98
Rot. Bonds14

About 2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid

2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid (PubChem CID 89064723) has the molecular formula C17H33N3O4 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid.

Molecular Properties

Compound Name2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid
PubChem CID89064723
Molecular FormulaC17H33N3O4
Molecular Weight343.47 g/mol
Exact Mass343.25
IUPAC Name2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid
SMILESCCC(C)(NCCCCCC(=O)C(C)N)C(=O)CCC(N)C(=O)O
InChIInChI=1S/C17H33N3O4/c1-4-17(3,15(22)10-9-13(19)16(23)24)20-11-7-5-6-8-14(21)12(2)18/h12-13,20H,4-11,18-19H2,1-3H3,(H,23,24)
InChIKeyAKQWUMADEJNPIN-UHFFFAOYSA-N
XLogP0.98
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid?
The IUPAC name of 2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid (CID 89064723) is 2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid.
What is the SMILES notation for 2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid?
The canonical SMILES for 2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid is CCC(C)(NCCCCCC(=O)C(C)N)C(=O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid?
The InChIKey is AKQWUMADEJNPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O4/c1-4-17(3,15(22)10-9-13(19)16(23)24)20-11-7-5-6-8-14(21)12(2)18/h12-13,20H,4-11,18-19H2,1-3H3,(H,23,24).
What are the key properties of 2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid?
2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid has a molecular weight of 343.47 g/mol, XLogP of 0.98, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(7-amino-6-oxooctyl)amino]-6-methyl-5-oxooctanoic acid is sourced from PubChem (CID 89064723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).