[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate

C17H22N2O4 — CID 41466460

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1
InChIInChI=1S/C17H22N2O4/c1-12(2)17(4,11-18)19-15(20)9-23-16(21)10-22-14-7-5-6-13(3)8-14/h5-8,12H,9-10H2,1-4H3,(H,19,20)/t17-/m1/s1
InChIKeyVPKYYTSFMJCRCR-QGZVFWFLSA-N
MW318.37 g/mol
LogP1.97
Rot. Bonds7

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate (PubChem CID 41466460) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
PubChem CID41466460
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1
InChIInChI=1S/C17H22N2O4/c1-12(2)17(4,11-18)19-15(20)9-23-16(21)10-22-14-7-5-6-13(3)8-14/h5-8,12H,9-10H2,1-4H3,(H,19,20)/t17-/m1/s1
InChIKeyVPKYYTSFMJCRCR-QGZVFWFLSA-N
XLogP1.97
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 8910462
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140979
2-(3-bromophenoxy)-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7818301
N-(2-cyano-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 78547582
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 8913145
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919601
2-[4-(aminomethyl)phenoxy]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 106484798
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(3-methylphenoxy)acetamide;hydrochloride
CID 119607770
[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] 2,5-dimethylbenzoate
CID 2651143
[2-(carbamoylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853444
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate (CID 41466460) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The InChIKey is VPKYYTSFMJCRCR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(2)17(4,11-18)19-15(20)9-23-16(21)10-22-14-7-5-6-13(3)8-14/h5-8,12H,9-10H2,1-4H3,(H,19,20)/t17-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate has a molecular weight of 318.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 41466460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).