3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid

C18H23NO3 — CID 120701285

IUPAC3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid
SMILESCC(CNC(=O)C1C2CCCCC21)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-18(17(21)22,12-7-3-2-4-8-12)11-19-16(20)15-13-9-5-6-10-14(13)15/h2-4,7-8,13-15H,5-6,9-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyVNHAJSHKHPWGKN-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.58
Rot. Bonds5

About 3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid

3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid (PubChem CID 120701285) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid
PubChem CID120701285
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid
SMILESCC(CNC(=O)C1C2CCCCC21)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H23NO3/c1-18(17(21)22,12-7-3-2-4-8-12)11-19-16(20)15-13-9-5-6-10-14(13)15/h2-4,7-8,13-15H,5-6,9-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyVNHAJSHKHPWGKN-UHFFFAOYSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyclobutanecarbonylamino)-2-methyl-2-phenylpropanoic acid
CID 120700700
2-methyl-2-phenyl-3-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 120701287
3-[(2-cyclopentyl-2-methylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120700845
3-[(2-cyclohexylacetyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120700962
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
2-methyl-3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-2-phenylpropanoic acid
CID 120701154
4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43529089
3-[[2-(2,6-difluorophenyl)cyclopropanecarbonyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700737
2-methyl-3-[[2-(3-methylcyclohexyl)acetyl]amino]-2-phenylpropanoic acid
CID 120701566
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
3-[(2-ethylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701661
3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701031

Frequently Asked Questions

What is the IUPAC name of 3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid (CID 120701285) is 3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid is CC(CNC(=O)C1C2CCCCC21)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid?
The InChIKey is VNHAJSHKHPWGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(17(21)22,12-7-3-2-4-8-12)11-19-16(20)15-13-9-5-6-10-14(13)15/h2-4,7-8,13-15H,5-6,9-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid?
3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid has a molecular weight of 301.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bicyclo[4.1.0]heptane-7-carbonylamino)-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120701285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).