(7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C16H21NO3 — CID 66663249

IUPAC(7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(C)(C)C(=O)N[C@H]1CCc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C16H21NO3/c1-16(2,3)15(20)17-13-7-6-10-4-5-11(14(18)19)8-12(10)9-13/h4-5,8,13H,6-7,9H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyILXXUFIKCKCTKJ-ZDUSSCGKSA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds2

About (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

(7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 66663249) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID66663249
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(C)(C)C(=O)N[C@H]1CCc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C16H21NO3/c1-16(2,3)15(20)17-13-7-6-10-4-5-11(14(18)19)8-12(10)9-13/h4-5,8,13H,6-7,9H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyILXXUFIKCKCTKJ-ZDUSSCGKSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 66663249) is (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CC(C)(C)C(=O)N[C@H]1CCc2ccc(C(=O)O)cc2C1.
What is the InChIKey of (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is ILXXUFIKCKCTKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)15(20)17-13-7-6-10-4-5-11(14(18)19)8-12(10)9-13/h4-5,8,13H,6-7,9H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
(7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,2-dimethylpropanoylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 66663249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).