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

C22H24N2O4 — CID 8919601

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-16(2)22(3,15-23)24-20(25)13-28-21(26)14-27-19-12-8-7-11-18(19)17-9-5-4-6-10-17/h4-12,16H,13-14H2,1-3H3,(H,24,25)/t22-/m1/s1
InChIKeyKHNKKVKJWPGWRE-JOCHJYFZSA-N
MW380.44 g/mol
LogP3.33
Rot. Bonds8

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

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate (PubChem CID 8919601) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate
PubChem CID8919601
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)COc1ccccc1-c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-16(2)22(3,15-23)24-20(25)13-28-21(26)14-27-19-12-8-7-11-18(19)17-9-5-4-6-10-17/h4-12,16H,13-14H2,1-3H3,(H,24,25)/t22-/m1/s1
InChIKeyKHNKKVKJWPGWRE-JOCHJYFZSA-N
XLogP3.33
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[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] (3R)-3-phenylbutanoate
CID 7265853
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140979
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(2-cyanophenoxy)acetamide
CID 2651244
N-(2-cyano-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 78547582
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 41466460
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42902859
2-(2-acetamidophenoxy)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7867252
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-phenylphenoxy)acetate
CID 8919475
N-benzyl-2-[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethoxy]benzamide
CID 7981594
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919723
[2-(4-methylanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8920045

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate (CID 8919601) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)COc1ccccc1-c1ccccc1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate?
The InChIKey is KHNKKVKJWPGWRE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-16(2)22(3,15-23)24-20(25)13-28-21(26)14-27-19-12-8-7-11-18(19)17-9-5-4-6-10-17/h4-12,16H,13-14H2,1-3H3,(H,24,25)/t22-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate has a molecular weight of 380.44 g/mol, XLogP of 3.33, 8 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-(2-phenylphenoxy)acetate is sourced from PubChem (CID 8919601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).