[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

C20H20N4O4 — CID 7805749

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)ccc21
InChIInChI=1S/C20H20N4O4/c1-4-24-18-9-8-15(11-17(18)22-23-24)20(27)28-13(3)19(26)21-16-7-5-6-14(10-16)12(2)25/h5-11,13H,4H2,1-3H3,(H,21,26)/t13-/m0/s1
InChIKeyXPAWJIBSPHFXQM-ZDUSSCGKSA-N
MW380.40 g/mol
LogP2.84
Rot. Bonds6

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7805749) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7805749
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)ccc21
InChIInChI=1S/C20H20N4O4/c1-4-24-18-9-8-15(11-17(18)22-23-24)20(27)28-13(3)19(26)21-16-7-5-6-14(10-16)12(2)25/h5-11,13H,4H2,1-3H3,(H,21,26)/t13-/m0/s1
InChIKeyXPAWJIBSPHFXQM-ZDUSSCGKSA-N
XLogP2.84
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7806004
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805925
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805959
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083147
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805976
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805841

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate (CID 7805749) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)ccc21.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is XPAWJIBSPHFXQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-4-24-18-9-8-15(11-17(18)22-23-24)20(27)28-13(3)19(26)21-16-7-5-6-14(10-16)12(2)25/h5-11,13H,4H2,1-3H3,(H,21,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7805749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).