(2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate

C22H25NO5 — CID 8984840

IUPAC(2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-15(28-18-12-10-17(11-13-18)22(2,3)4)21(26)27-14-19(24)23-20(25)16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3,(H,23,24,25)/t15-/m0/s1
InChIKeyMWQJQMYQCLGLMM-HNNXBMFYSA-N
MW383.44 g/mol
LogP3.25
Rot. Bonds6

About (2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate

(2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate (PubChem CID 8984840) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate
PubChem CID8984840
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-15(28-18-12-10-17(11-13-18)22(2,3)4)21(26)27-14-19(24)23-20(25)16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3,(H,23,24,25)/t15-/m0/s1
InChIKeyMWQJQMYQCLGLMM-HNNXBMFYSA-N
XLogP3.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-benzamido-2-oxoethyl) 2-(3-chlorophenoxy)propanoate
CID 55322194
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984621
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984743
[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8985000
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984997
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-phenoxypropanoate
CID 8790635
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8985054
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984965
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984705
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate
CID 4121287
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984659
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of (2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate (CID 8984840) is (2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate is C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NC(=O)c1ccccc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate?
The InChIKey is MWQJQMYQCLGLMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15(28-18-12-10-17(11-13-18)22(2,3)4)21(26)27-14-19(24)23-20(25)16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of (2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate?
(2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate has a molecular weight of 383.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 8984840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).