6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid

C15H26N2O4 — CID 114945669

IUPAC6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid
SMILESCC1(C)C2OCCC2C1(N)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H26N2O4/c1-14(2)12-10(7-9-21-12)15(14,16)13(20)17-8-5-3-4-6-11(18)19/h10,12H,3-9,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyJFMZTXMXCOYAOP-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.89
Rot. Bonds7

About 6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid

6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid (PubChem CID 114945669) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid
PubChem CID114945669
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid
SMILESCC1(C)C2OCCC2C1(N)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H26N2O4/c1-14(2)12-10(7-9-21-12)15(14,16)13(20)17-8-5-3-4-6-11(18)19/h10,12H,3-9,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyJFMZTXMXCOYAOP-UHFFFAOYSA-N
XLogP0.89
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid
CID 114945668
6-amino-7,7-dimethyl-N-(4-propan-2-yloxybutyl)-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 106011152
6-amino-N-[3-(diethylamino)propyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945130
6-amino-N-[3-(2-methoxyethoxy)propyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945737
6-amino-N-(5-hydroxy-4-methylpentyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 106161204
6-amino-7,7-dimethyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 106047612
2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid
CID 114945698
6-amino-N-(2-cyclobutylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946658
6-amino-N-[2-(methanesulfonamido)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945393
3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 114946454
6-amino-7,7-dimethyl-N-[2-(methylsulfamoyl)ethyl]-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 106336925
6-amino-N-(2-ethylsulfinylethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946736

Frequently Asked Questions

What is the IUPAC name of 6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid (CID 114945669) is 6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid is CC1(C)C2OCCC2C1(N)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid?
The InChIKey is JFMZTXMXCOYAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-14(2)12-10(7-9-21-12)15(14,16)13(20)17-8-5-3-4-6-11(18)19/h10,12H,3-9,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid?
6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid has a molecular weight of 298.38 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 114945669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).