[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate

C21H24N4O3 — CID 7806110

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)N[C@@H](C)CCc3ccccc3)ccc21
InChIInChI=1S/C21H24N4O3/c1-3-25-19-12-11-17(13-18(19)23-24-25)21(27)28-14-20(26)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-13,15H,3,9-10,14H2,1-2H3,(H,22,26)/t15-/m0/s1
InChIKeyJITCFFWXHLFRPC-HNNXBMFYSA-N
MW380.45 g/mol
LogP2.75
Rot. Bonds8

About [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7806110) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID7806110
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)N[C@@H](C)CCc3ccccc3)ccc21
InChIInChI=1S/C21H24N4O3/c1-3-25-19-12-11-17(13-18(19)23-24-25)21(27)28-14-20(26)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-13,15H,3,9-10,14H2,1-2H3,(H,22,26)/t15-/m0/s1
InChIKeyJITCFFWXHLFRPC-HNNXBMFYSA-N
XLogP2.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805854
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620
ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
CID 4913004
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806112
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806140
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 18777344
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597054

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate (CID 7806110) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)N[C@@H](C)CCc3ccccc3)ccc21.
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is JITCFFWXHLFRPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-25-19-12-11-17(13-18(19)23-24-25)21(27)28-14-20(26)22-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-13,15H,3,9-10,14H2,1-2H3,(H,22,26)/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7806110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).