[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate

C19H24N2O4 — CID 30031185

IUPAC[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C19H24N2O4/c1-13(2)19(4,12-20)21-18(24)14(3)25-17(23)11-10-16(22)15-8-6-5-7-9-15/h5-9,13-14H,10-11H2,1-4H3,(H,21,24)/t14-,19-/m0/s1
InChIKeyGPJXZIHCWISXME-LIRRHRJNSA-N
MW344.41 g/mol
LogP2.64
Rot. Bonds8

About [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate

[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate (PubChem CID 30031185) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
PubChem CID30031185
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C19H24N2O4/c1-13(2)19(4,12-20)21-18(24)14(3)25-17(23)11-10-16(22)15-8-6-5-7-9-15/h5-9,13-14H,10-11H2,1-4H3,(H,21,24)/t14-,19-/m0/s1
InChIKeyGPJXZIHCWISXME-LIRRHRJNSA-N
XLogP2.64
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-oxo-4-(4-phenylphenyl)butanoate
CID 9061512
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363287
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42901388
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 46791507
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 46790063
N-[(2S)-2-cyano-3-methylbutan-2-yl]benzamide
CID 23582927
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
CID 29349209
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 46403872
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 46794502
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525628
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18128343
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
The IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate (CID 30031185) is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate is CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
The InChIKey is GPJXZIHCWISXME-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(2)19(4,12-20)21-18(24)14(3)25-17(23)11-10-16(22)15-8-6-5-7-9-15/h5-9,13-14H,10-11H2,1-4H3,(H,21,24)/t14-,19-/m0/s1.
What are the key properties of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate?
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate has a molecular weight of 344.41 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 30031185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).