4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid

C13H22N2O4 — CID 114945668

IUPAC4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid
SMILESCC1(C)C2OCCC2C1(N)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H22N2O4/c1-12(2)10-8(5-7-19-10)13(12,14)11(18)15-6-3-4-9(16)17/h8,10H,3-7,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGMUGBAFTXLZKOW-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.11
Rot. Bonds5

About 4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid

4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid (PubChem CID 114945668) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid
PubChem CID114945668
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid
SMILESCC1(C)C2OCCC2C1(N)C(=O)NCCCC(=O)O
InChIInChI=1S/C13H22N2O4/c1-12(2)10-8(5-7-19-10)13(12,14)11(18)15-6-3-4-9(16)17/h8,10H,3-7,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGMUGBAFTXLZKOW-UHFFFAOYSA-N
XLogP0.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.11
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

6-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]hexanoic acid
CID 114945669
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
ethyl 3-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]propanoate
CID 114945907
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
6-amino-7,7-dimethyl-N-(4-propan-2-yloxybutyl)-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 106011152
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

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid (CID 114945668) is 4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid is CC1(C)C2OCCC2C1(N)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid?
The InChIKey is GMUGBAFTXLZKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-12(2)10-8(5-7-19-10)13(12,14)11(18)15-6-3-4-9(16)17/h8,10H,3-7,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid?
4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 114945668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).