[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate

C16H23NO3 — CID 2645737

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N[C@H](C)C(C)C)c1
InChIInChI=1S/C16H23NO3/c1-10(2)13(5)17-15(18)9-20-16(19)14-7-11(3)6-12(4)8-14/h6-8,10,13H,9H2,1-5H3,(H,17,18)/t13-/m1/s1
InChIKeyJOZITLDGRHPRNT-CYBMUJFWSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds5

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate (PubChem CID 2645737) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
PubChem CID2645737
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)N[C@H](C)C(C)C)c1
InChIInChI=1S/C16H23NO3/c1-10(2)13(5)17-15(18)9-20-16(19)14-7-11(3)6-12(4)8-14/h6-8,10,13H,9H2,1-5H3,(H,17,18)/t13-/m1/s1
InChIKeyJOZITLDGRHPRNT-CYBMUJFWSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate with MolForge

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640140
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640139
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2647035
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 42976669
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2662988
[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520230
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985566
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 46793074
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2645754
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 7992345
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 42968395

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate (CID 2645737) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)N[C@H](C)C(C)C)c1.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
The InChIKey is JOZITLDGRHPRNT-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)13(5)17-15(18)9-20-16(19)14-7-11(3)6-12(4)8-14/h6-8,10,13H,9H2,1-5H3,(H,17,18)/t13-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate has a molecular weight of 277.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 2645737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).