(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C21H24FNO4 — CID 55305874

IUPAC(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)OCc2ccccc2F)C(C)C)cc1
InChIInChI=1S/C21H24FNO4/c1-4-26-17-11-9-15(10-12-17)20(24)23-19(14(2)3)21(25)27-13-16-7-5-6-8-18(16)22/h5-12,14,19H,4,13H2,1-3H3,(H,23,24)
InChIKeyBWGAFLLUNSTNES-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.72
Rot. Bonds8

About (2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55305874) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55305874
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)OCc2ccccc2F)C(C)C)cc1
InChIInChI=1S/C21H24FNO4/c1-4-26-17-11-9-15(10-12-17)20(24)23-19(14(2)3)21(25)27-13-16-7-5-6-8-18(16)22/h5-12,14,19H,4,13H2,1-3H3,(H,23,24)
InChIKeyBWGAFLLUNSTNES-UHFFFAOYSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55943138
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 2554022
[2-(2-ethylanilino)-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305782
1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55937071
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
(5-chlorothiophen-2-yl)methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925620
N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 31215288
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55942342
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567266
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55305874) is (2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)NC(C(=O)OCc2ccccc2F)C(C)C)cc1.
What is the InChIKey of (2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is BWGAFLLUNSTNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-4-26-17-11-9-15(10-12-17)20(24)23-19(14(2)3)21(25)27-13-16-7-5-6-8-18(16)22/h5-12,14,19H,4,13H2,1-3H3,(H,23,24).
What are the key properties of (2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 373.42 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55305874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).