[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

C22H26N4O3 — CID 7806004

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nnn2CC
InChIInChI=1S/C22H26N4O3/c1-5-14(3)17-9-7-8-10-18(17)23-21(27)15(4)29-22(28)16-11-12-20-19(13-16)24-25-26(20)6-2/h7-15H,5-6H2,1-4H3,(H,23,27)/t14-,15-/m0/s1
InChIKeyIZWUPIXICRFGGT-GJZGRUSLSA-N
MW394.48 g/mol
LogP4.15
Rot. Bonds7

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7806004) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7806004
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nnn2CC
InChIInChI=1S/C22H26N4O3/c1-5-14(3)17-9-7-8-10-18(17)23-21(27)15(4)29-22(28)16-11-12-20-19(13-16)24-25-26(20)6-2/h7-15H,5-6H2,1-4H3,(H,23,27)/t14-,15-/m0/s1
InChIKeyIZWUPIXICRFGGT-GJZGRUSLSA-N
XLogP4.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate with MolForge

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083223
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805997
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805749
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805925
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 7500770
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483610
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751744
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 46625852
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612372

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (CID 7806004) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nnn2CC.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is IZWUPIXICRFGGT-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-5-14(3)17-9-7-8-10-18(17)23-21(27)15(4)29-22(28)16-11-12-20-19(13-16)24-25-26(20)6-2/h7-15H,5-6H2,1-4H3,(H,23,27)/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7806004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).