2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

C24H30N2O3 — CID 87870974

IUPAC2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
SMILESCC(C)(C)c1ccc(OCC(=O)C(N)C(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C24H30N2O3/c1-24(2,3)17-11-13-18(14-12-17)29-15-21(27)22(25)23(28)26-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-14,20,22H,6,8,10,15,25H2,1-3H3,(H,26,28)
InChIKeyQAYCUXQBBSWBMK-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.45
Rot. Bonds6

About 2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide (PubChem CID 87870974) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide.

Molecular Properties

Compound Name2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
PubChem CID87870974
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
SMILESCC(C)(C)c1ccc(OCC(=O)C(N)C(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C24H30N2O3/c1-24(2,3)17-11-13-18(14-12-17)29-15-21(27)22(25)23(28)26-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-14,20,22H,6,8,10,15,25H2,1-3H3,(H,26,28)
InChIKeyQAYCUXQBBSWBMK-UHFFFAOYSA-N
XLogP3.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7606118
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(4-ethoxyphenoxy)acetate
CID 7605781
2-[4-(propan-2-ylsulfamoyl)phenoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43873176
(2S)-2-amino-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 61155981
3-(4-tert-butylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 28578102
3-(4-tert-butylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 43876941
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770254
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326612
2-(4-propanoylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2542209
2-(4-phenylmethoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7919823
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210775
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(2-methylpropoxy)benzoate
CID 7210652

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The IUPAC name of 2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide (CID 87870974) is 2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide.
What is the SMILES notation for 2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The canonical SMILES for 2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide is CC(C)(C)c1ccc(OCC(=O)C(N)C(=O)NC2CCCc3ccccc32)cc1.
What is the InChIKey of 2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The InChIKey is QAYCUXQBBSWBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-24(2,3)17-11-13-18(14-12-17)29-15-21(27)22(25)23(28)26-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-14,20,22H,6,8,10,15,25H2,1-3H3,(H,26,28).
What are the key properties of 2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide has a molecular weight of 394.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-tert-butylphenoxy)-3-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide is sourced from PubChem (CID 87870974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).