2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid

C16H21NO3 — CID 79792733

IUPAC2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid
SMILESCCC(C)(NC(=O)C1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO3/c1-3-16(2,15(19)20)17-14(18)13-10-6-8-11-7-4-5-9-12(11)13/h4-5,7,9,13H,3,6,8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyIXWAMZJIYBQMEW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.48
Rot. Bonds4

About 2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid

2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid (PubChem CID 79792733) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid
PubChem CID79792733
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid
SMILESCCC(C)(NC(=O)C1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO3/c1-3-16(2,15(19)20)17-14(18)13-10-6-8-11-7-4-5-9-12(11)13/h4-5,7,9,13H,3,6,8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyIXWAMZJIYBQMEW-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 62674806
N-(1-bromobutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 114307725
N-(2-amino-2-ethylbutyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 81484388
(1S)-N-[2-(tert-butylamino)-2-oxoethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 39983733
N-(3,3-dimethyl-2-oxobutyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 64991886
N-(3-oxobutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 64996915
N-(2-hydroxybutyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 113492689
N-(1-aminobutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 63755728
N-benzhydryl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 57256640
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 79245874
N-(4-hydroxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 115734909
N-[2-(methylamino)propyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 103512711

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid (CID 79792733) is 2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid is CCC(C)(NC(=O)C1CCCc2ccccc21)C(=O)O.
What is the InChIKey of 2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid?
The InChIKey is IXWAMZJIYBQMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-16(2,15(19)20)17-14(18)13-10-6-8-11-7-4-5-9-12(11)13/h4-5,7,9,13H,3,6,8,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid?
2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoic acid is sourced from PubChem (CID 79792733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).