[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate

C18H27NO4 — CID 8984743

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
SMILESCC(C)NC(=O)COC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-12(2)19-16(20)11-22-17(21)13(3)23-15-9-7-14(8-10-15)18(4,5)6/h7-10,12-13H,11H2,1-6H3,(H,19,20)/t13-/m0/s1
InChIKeyQTFXPSVWVQGVDQ-ZDUSSCGKSA-N
MW321.42 g/mol
LogP2.82
Rot. Bonds6

About [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate (PubChem CID 8984743) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
PubChem CID8984743
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
SMILESCC(C)NC(=O)COC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H27NO4/c1-12(2)19-16(20)11-22-17(21)13(3)23-15-9-7-14(8-10-15)18(4,5)6/h7-10,12-13H,11H2,1-6H3,(H,19,20)/t13-/m0/s1
InChIKeyQTFXPSVWVQGVDQ-ZDUSSCGKSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984621
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
(2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984840
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513
[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8985000
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8985054
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-phenoxypropanoate
CID 8790635
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (2S)-2-phenoxypropanoate
CID 9348411
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (2R)-2-phenoxypropanoate
CID 9348408
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7742947
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984705
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984965

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate (CID 8984743) is [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate is CC(C)NC(=O)COC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
The InChIKey is QTFXPSVWVQGVDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)19-16(20)11-22-17(21)13(3)23-15-9-7-14(8-10-15)18(4,5)6/h7-10,12-13H,11H2,1-6H3,(H,19,20)/t13-/m0/s1.
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate has a molecular weight of 321.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 8984743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).