[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate

C21H26N4O4 — CID 29349209

IUPAC[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)CCc1nc(=O)c2ccccc2n1C
InChIInChI=1S/C21H26N4O4/c1-13(2)21(4,12-22)24-19(27)14(3)29-18(26)11-10-17-23-20(28)15-8-6-7-9-16(15)25(17)5/h6-9,13-14H,10-11H2,1-5H3,(H,24,27)/t14-,21-/m1/s1
InChIKeyOXQGFUPKLJJNCC-SPLOXXLWSA-N
MW398.46 g/mol
LogP1.85
Rot. Bonds7

About [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate

[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 29349209) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID29349209
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)CCc1nc(=O)c2ccccc2n1C
InChIInChI=1S/C21H26N4O4/c1-13(2)21(4,12-22)24-19(27)14(3)29-18(26)11-10-17-23-20(28)15-8-6-7-9-16(15)25(17)5/h6-9,13-14H,10-11H2,1-5H3,(H,24,27)/t14-,21-/m1/s1
InChIKeyOXQGFUPKLJJNCC-SPLOXXLWSA-N
XLogP1.85
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363287
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 30031185
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525628
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624963
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 46790063
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789655
[(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
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551465
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
CID 2523137
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627202
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 51912085
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 46791507

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate (CID 29349209) is [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate is CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)CCc1nc(=O)c2ccccc2n1C.
What is the InChIKey of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is OXQGFUPKLJJNCC-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13(2)21(4,12-22)24-19(27)14(3)29-18(26)11-10-17-23-20(28)15-8-6-7-9-16(15)25(17)5/h6-9,13-14H,10-11H2,1-5H3,(H,24,27)/t14-,21-/m1/s1.
What are the key properties of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 398.46 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 29349209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).