[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate

C18H24N2O3 — CID 7265853

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)C[C@@H](C)c1ccccc1
InChIInChI=1S/C18H24N2O3/c1-13(2)18(4,12-19)20-16(21)11-23-17(22)10-14(3)15-8-6-5-7-9-15/h5-9,13-14H,10-11H2,1-4H3,(H,20,21)/t14-,18-/m1/s1
InChIKeyHXVWCIOYAJFKFX-RDTXWAMCSA-N
MW316.40 g/mol
LogP2.78
Rot. Bonds7

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate (PubChem CID 7265853) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
PubChem CID7265853
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)C[C@@H](C)c1ccccc1
InChIInChI=1S/C18H24N2O3/c1-13(2)18(4,12-19)20-16(21)11-23-17(22)10-14(3)15-8-6-5-7-9-15/h5-9,13-14H,10-11H2,1-4H3,(H,20,21)/t14-,18-/m1/s1
InChIKeyHXVWCIOYAJFKFX-RDTXWAMCSA-N
XLogP2.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821219
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821217
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-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140979
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607429
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42902859
[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265779
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579100

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate (CID 7265853) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C[C@@H](C)c1ccccc1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate?
The InChIKey is HXVWCIOYAJFKFX-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13(2)18(4,12-19)20-16(21)11-23-17(22)10-14(3)15-8-6-5-7-9-15/h5-9,13-14H,10-11H2,1-4H3,(H,20,21)/t14-,18-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate has a molecular weight of 316.40 g/mol, XLogP of 2.78, 7 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] (3R)-3-phenylbutanoate is sourced from PubChem (CID 7265853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).