[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate

C24H23N3O3 — CID 7777394

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C24H23N3O3/c1-16(2)24(3,15-25)27-22(28)14-30-23(29)19-13-21(17-9-5-4-6-10-17)26-20-12-8-7-11-18(19)20/h4-13,16H,14H2,1-3H3,(H,27,28)/t24-/m1/s1
InChIKeyVPEILDHAAPGDRD-XMMPIXPASA-N
MW401.47 g/mol
LogP4.11
Rot. Bonds6

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate (PubChem CID 7777394) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
PubChem CID7777394
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C24H23N3O3/c1-16(2)24(3,15-25)27-22(28)14-30-23(29)19-13-21(17-9-5-4-6-10-17)26-20-12-8-7-11-18(19)20/h4-13,16H,14H2,1-3H3,(H,27,28)/t24-/m1/s1
InChIKeyVPEILDHAAPGDRD-XMMPIXPASA-N
XLogP4.11
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2651216
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617925
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567821
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 6915517
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 9330416
[(1R)-1-cyanoethyl] 2-phenylquinoline-4-carboxylate
CID 7782208
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658549
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
2-chloroprop-2-enyl 2-phenylquinoline-4-carboxylate
CID 16569364
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate
CID 42984721
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2651054
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924969

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate (CID 7777394) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
The InChIKey is VPEILDHAAPGDRD-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23N3O3/c1-16(2)24(3,15-25)27-22(28)14-30-23(29)19-13-21(17-9-5-4-6-10-17)26-20-12-8-7-11-18(19)20/h4-13,16H,14H2,1-3H3,(H,27,28)/t24-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 4.11, 6 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-phenylquinoline-4-carboxylate is sourced from PubChem (CID 7777394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).