3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid

C17H23NO3 — CID 116536577

IUPAC3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C17H23NO3/c1-17(2,3)14(16(20)21)15(19)18-13-10-6-8-11-7-4-5-9-12(11)13/h6,8,10,14H,4-5,7,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyFEAIFSINDBJYFB-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.25
Rot. Bonds3

About 3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid

3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid (PubChem CID 116536577) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid
PubChem CID116536577
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C17H23NO3/c1-17(2,3)14(16(20)21)15(19)18-13-10-6-8-11-7-4-5-9-12(11)13/h6,8,10,14H,4-5,7,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyFEAIFSINDBJYFB-UHFFFAOYSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 61147977
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 61180890
2-chloro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 18070040
1-tert-butyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 5016526
(2R)-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 54991255
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 76925739
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butanoic acid
CID 103232448
2-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43538421
(2S)-2-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 107837911
1-(1-cyclopropylethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 47133281
2-piperazin-1-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 43130627

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid (CID 116536577) is 3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid is CC(C)(C)C(C(=O)O)C(=O)Nc1cccc2c1CCCC2.
What is the InChIKey of 3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid?
The InChIKey is FEAIFSINDBJYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2,3)14(16(20)21)15(19)18-13-10-6-8-11-7-4-5-9-12(11)13/h6,8,10,14H,4-5,7,9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid?
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid has a molecular weight of 289.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid is sourced from PubChem (CID 116536577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).