3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C19H28N2O3 — CID 122013267

IUPAC3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CC(C)(C)CCc2ccccc21)C(=O)O
InChIInChI=1S/C19H28N2O3/c1-13(17(22)23)12-21(4)18(24)20-16-11-19(2,3)10-9-14-7-5-6-8-15(14)16/h5-8,13,16H,9-12H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyJUFMQBOAARZLGW-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.45
Rot. Bonds4

About 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122013267) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122013267
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CC(C)(C)CCc2ccccc21)C(=O)O
InChIInChI=1S/C19H28N2O3/c1-13(17(22)23)12-21(4)18(24)20-16-11-19(2,3)10-9-14-7-5-6-8-15(14)16/h5-8,13,16H,9-12H2,1-4H3,(H,20,24)(H,22,23)
InChIKeyJUFMQBOAARZLGW-UHFFFAOYSA-N
XLogP3.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122007018
3-[2-(2,3-dihydro-1H-inden-1-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122015918
2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid
CID 122016764
2-methyl-3-[methyl-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]amino]propanoic acid
CID 103968098
4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid
CID 154781207
3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122009970
N-[(1R)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-2-methylpropanamide
CID 137458482
N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide
CID 124734938
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 124884996
1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
CID 154849412
2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43652090

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122013267) is 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CC(C)(C)CCc2ccccc21)C(=O)O.
What is the InChIKey of 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JUFMQBOAARZLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13(17(22)23)12-21(4)18(24)20-16-11-19(2,3)10-9-14-7-5-6-8-15(14)16/h5-8,13,16H,9-12H2,1-4H3,(H,20,24)(H,22,23).
What are the key properties of 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122013267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).