[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate

C21H29N3O4 — CID 42901388

IUPAC[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
SMILESCC(OC(=O)C(NC(=O)c1ccccc1)C(C)C)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C21H29N3O4/c1-13(2)17(23-19(26)16-10-8-7-9-11-16)20(27)28-15(5)18(25)24-21(6,12-22)14(3)4/h7-11,13-15,17H,1-6H3,(H,23,26)(H,24,25)
InChIKeyQWAXOPIZKHXEOB-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.43
Rot. Bonds8

About [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate (PubChem CID 42901388) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
PubChem CID42901388
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
SMILESCC(OC(=O)C(NC(=O)c1ccccc1)C(C)C)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C21H29N3O4/c1-13(2)17(23-19(26)16-10-8-7-9-11-16)20(27)28-15(5)18(25)24-21(6,12-22)14(3)4/h7-11,13-15,17H,1-6H3,(H,23,26)(H,24,25)
InChIKeyQWAXOPIZKHXEOB-UHFFFAOYSA-N
XLogP2.43
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-2-cyano-3-methylbutan-2-yl]benzamide
CID 23582927
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 30031185
(1-oxo-1-phenylpropan-2-yl) (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 18270137
[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-benzamido-3-methylbutanoate
CID 16564578
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 46791507
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949905
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 30025363
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408555
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582731
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534406

Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate?
The IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate (CID 42901388) is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate.
What is the SMILES notation for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate?
The canonical SMILES for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate is CC(OC(=O)C(NC(=O)c1ccccc1)C(C)C)C(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate?
The InChIKey is QWAXOPIZKHXEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13(2)17(23-19(26)16-10-8-7-9-11-16)20(27)28-15(5)18(25)24-21(6,12-22)14(3)4/h7-11,13-15,17H,1-6H3,(H,23,26)(H,24,25).
What are the key properties of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate?
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate has a molecular weight of 387.48 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate is sourced from PubChem (CID 42901388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).