[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate

C15H21NO3 — CID 2563385

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCC[C@H](C)NC(=O)COC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-5-12(4)16-14(17)9-19-15(18)13-7-6-10(2)11(3)8-13/h6-8,12H,5,9H2,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyLVGQZSRNJHXVFR-LBPRGKRZSA-N
MW263.34 g/mol
LogP2.37
Rot. Bonds5

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 2563385) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID2563385
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCC[C@H](C)NC(=O)COC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-5-12(4)16-14(17)9-19-15(18)13-7-6-10(2)11(3)8-13/h6-8,12H,5,9H2,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyLVGQZSRNJHXVFR-LBPRGKRZSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate with MolForge

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Related Compounds

[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201287
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519664
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676763
[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563396
[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 61320645
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949759
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949758
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 2609248
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate (CID 2563385) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate is CC[C@H](C)NC(=O)COC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is LVGQZSRNJHXVFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-12(4)16-14(17)9-19-15(18)13-7-6-10(2)11(3)8-13/h6-8,12H,5,9H2,1-4H3,(H,16,17)/t12-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 263.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 2563385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).