(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

C23H29FN2O3 — CID 100630666

IUPAC(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29FN2O3/c1-16(22(28)25-5)26(14-17-8-6-7-9-20(17)24)21(27)15-29-19-12-10-18(11-13-19)23(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,25,28)/t16-/m0/s1
InChIKeyMDXKNZSGUPMMAA-INIZCTEOSA-N
MW400.49 g/mol
LogP3.67
Rot. Bonds7

About (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide

(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100630666) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID100630666
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H29FN2O3/c1-16(22(28)25-5)26(14-17-8-6-7-9-20(17)24)21(27)15-29-19-12-10-18(11-13-19)23(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,25,28)/t16-/m0/s1
InChIKeyMDXKNZSGUPMMAA-INIZCTEOSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633185
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132660455
(2S)-2-[[2-(2-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633159
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132674979
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132612983
(2S)-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100633860
2-[[2-(4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132763275
N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100629757
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 100568123
2-[(2-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)propanamide
CID 133204405
4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132763966
N-[(2-fluorophenyl)methyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 100629794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 100630666) is (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is MDXKNZSGUPMMAA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-16(22(28)25-5)26(14-17-8-6-7-9-20(17)24)21(27)15-29-19-12-10-18(11-13-19)23(2,3)4/h6-13,16H,14-15H2,1-5H3,(H,25,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide?
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 400.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100630666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).