(4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide

C21H25NO3 — CID 134950823

IUPAC(4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide
SMILESCOc1ccc([C@@H](CC(=O)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)22-20(24)19(23)14-18(15-8-6-5-7-9-15)16-10-12-17(25-4)13-11-16/h5-13,18H,14H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyFWPSNLVFVZFBPE-SFHVURJKSA-N
MW339.44 g/mol
LogP3.70
Rot. Bonds6

About (4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide

(4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide (PubChem CID 134950823) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name(4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide
PubChem CID134950823
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide
SMILESCOc1ccc([C@@H](CC(=O)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)22-20(24)19(23)14-18(15-8-6-5-7-9-15)16-10-12-17(25-4)13-11-16/h5-13,18H,14H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyFWPSNLVFVZFBPE-SFHVURJKSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2920507
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
(4R)-N-tert-butyl-4-(3-fluorophenyl)-2-oxo-4-phenylbutanamide
CID 134950679
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 28572588
N-methoxy-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 144913522
N-hydroxy-3,3-bis(4-methoxyphenyl)propanamide
CID 57246344
1,1-bis(4-methoxyphenyl)heptane-3,5-dione
CID 70980795
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1309526
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2565014
(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoate
CID 2038667
3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 163288557
(3S)-3-(4-methoxyphenyl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 26404777

Frequently Asked Questions

What is the IUPAC name of (4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide?
The IUPAC name of (4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide (CID 134950823) is (4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide.
What is the SMILES notation for (4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide?
The canonical SMILES for (4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide is COc1ccc([C@@H](CC(=O)C(=O)NC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of (4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide?
The InChIKey is FWPSNLVFVZFBPE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)22-20(24)19(23)14-18(15-8-6-5-7-9-15)16-10-12-17(25-4)13-11-16/h5-13,18H,14H2,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide?
(4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide has a molecular weight of 339.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 134950823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).