[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate

C16H20N2O3 — CID 2651054

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1
InChIInChI=1S/C16H20N2O3/c1-11(2)16(4,10-17)18-14(19)9-21-15(20)13-7-5-12(3)6-8-13/h5-8,11H,9H2,1-4H3,(H,18,19)/t16-/m1/s1
InChIKeyPAKNEYPIGGAXIE-MRXNPFEDSA-N
MW288.35 g/mol
LogP2.21
Rot. Bonds5

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate (PubChem CID 2651054) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
PubChem CID2651054
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1
InChIInChI=1S/C16H20N2O3/c1-11(2)16(4,10-17)18-14(19)9-21-15(20)13-7-5-12(3)6-8-13/h5-8,11H,9H2,1-4H3,(H,18,19)/t16-/m1/s1
InChIKeyPAKNEYPIGGAXIE-MRXNPFEDSA-N
XLogP2.21
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate with MolForge

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2650971
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 6915517
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 40552422
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752902
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2651143
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2651144
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567821
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875986
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624842
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624843
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7768793
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 2651285

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate (CID 2651054) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is PAKNEYPIGGAXIE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)16(4,10-17)18-14(19)9-21-15(20)13-7-5-12(3)6-8-13/h5-8,11H,9H2,1-4H3,(H,18,19)/t16-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate has a molecular weight of 288.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 2651054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).