[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate

C22H27NO4 — CID 8985000

IUPAC[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
SMILESCc1ccccc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-15-8-6-7-9-19(15)23-20(24)14-26-21(25)16(2)27-18-12-10-17(11-13-18)22(3,4)5/h6-13,16H,14H2,1-5H3,(H,23,24)/t16-/m1/s1
InChIKeyVWSCBIRQWGBUQF-MRXNPFEDSA-N
MW369.46 g/mol
LogP4.24
Rot. Bonds6

About [2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate

[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate (PubChem CID 8985000) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
PubChem CID8985000
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
SMILESCc1ccccc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-15-8-6-7-9-19(15)23-20(24)14-26-21(25)16(2)27-18-12-10-17(11-13-18)22(3,4)5/h6-13,16H,14H2,1-5H3,(H,23,24)/t16-/m1/s1
InChIKeyVWSCBIRQWGBUQF-MRXNPFEDSA-N
XLogP4.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8985054
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984997
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984705
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984659
[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-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984840
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833735
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-phenoxypropanoate
CID 2385789
[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8506708
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(4-chlorophenoxy)propanoate
CID 3253397
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984965

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate (CID 8985000) is [2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate is Cc1ccccc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate?
The InChIKey is VWSCBIRQWGBUQF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-8-6-7-9-19(15)23-20(24)14-26-21(25)16(2)27-18-12-10-17(11-13-18)22(3,4)5/h6-13,16H,14H2,1-5H3,(H,23,24)/t16-/m1/s1.
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate?
[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate has a molecular weight of 369.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 8985000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).