benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate

C21H24FNO3 — CID 164526849

IUPACbenzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate
SMILESCCc1cc(C(=O)NC[C@@H](C)C(=O)OCc2ccccc2)cc(F)c1C
InChIInChI=1S/C21H24FNO3/c1-4-17-10-18(11-19(22)15(17)3)20(24)23-12-14(2)21(25)26-13-16-8-6-5-7-9-16/h5-11,14H,4,12-13H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyJCGCHFUROUJWEC-CQSZACIVSA-N
MW357.43 g/mol
LogP3.81
Rot. Bonds7

About benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate

benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate (PubChem CID 164526849) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate
PubChem CID164526849
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Namebenzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate
SMILESCCc1cc(C(=O)NC[C@@H](C)C(=O)OCc2ccccc2)cc(F)c1C
InChIInChI=1S/C21H24FNO3/c1-4-17-10-18(11-19(22)15(17)3)20(24)23-12-14(2)21(25)26-13-16-8-6-5-7-9-16/h5-11,14H,4,12-13H2,1-3H3,(H,23,24)/t14-/m1/s1
InChIKeyJCGCHFUROUJWEC-CQSZACIVSA-N
XLogP3.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate
CID 164527488
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-[(3-fluoro-4-methylbenzoyl)amino]acetate
CID 27711366
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl N-(2-methyl-3-oxo-3-phenylpropyl)carbamate
CID 10236470
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl 3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoate
CID 164526971

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate?
The IUPAC name of benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate (CID 164526849) is benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate.
What is the SMILES notation for benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate?
The canonical SMILES for benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate is CCc1cc(C(=O)NC[C@@H](C)C(=O)OCc2ccccc2)cc(F)c1C.
What is the InChIKey of benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate?
The InChIKey is JCGCHFUROUJWEC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-4-17-10-18(11-19(22)15(17)3)20(24)23-12-14(2)21(25)26-13-16-8-6-5-7-9-16/h5-11,14H,4,12-13H2,1-3H3,(H,23,24)/t14-/m1/s1.
What are the key properties of benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate?
benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate has a molecular weight of 357.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate is sourced from PubChem (CID 164526849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).