3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid

C15H26N2O4 — CID 114945979

IUPAC3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1(N)C2CCOC2C1(C)C
InChIInChI=1S/C15H26N2O4/c1-5-17(8-9(2)12(18)19)13(20)15(16)10-6-7-21-11(10)14(15,3)4/h9-11H,5-8,16H2,1-4H3,(H,18,19)
InChIKeyJVVNUZOXJXBFAE-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.70
Rot. Bonds5

About 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid

3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 114945979) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid
PubChem CID114945979
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1(N)C2CCOC2C1(C)C
InChIInChI=1S/C15H26N2O4/c1-5-17(8-9(2)12(18)19)13(20)15(16)10-6-7-21-11(10)14(15,3)4/h9-11H,5-8,16H2,1-4H3,(H,18,19)
InChIKeyJVVNUZOXJXBFAE-UHFFFAOYSA-N
XLogP0.70
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-N-ethyl-N-(2-ethylbutyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945446
6-amino-N-(cyclopropylmethyl)-N-ethyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946101
7-amino-N-(2-amino-2-oxoethyl)-N-ethyl-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 103101969
(2R)-2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid
CID 104985262
6-amino-N-(1-cyanopropan-2-yl)-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946022
6-amino-7,7-dimethyl-N-prop-2-enyl-N-propyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946484
6-amino-N-ethyl-7,7-dimethyl-N-phenyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945161
2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-cyclopropylamino]acetic acid
CID 114945708
6-amino-N-butyl-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945095
6-amino-N-cyclopropyl-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945284
2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoic acid
CID 114945681
6-amino-N-cyclobutyl-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946822

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid (CID 114945979) is 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)C1(N)C2CCOC2C1(C)C.
What is the InChIKey of 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is JVVNUZOXJXBFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-17(8-9(2)12(18)19)13(20)15(16)10-6-7-21-11(10)14(15,3)4/h9-11H,5-8,16H2,1-4H3,(H,18,19).
What are the key properties of 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid?
3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 298.38 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114945979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).