[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

C25H32N2O4 — CID 8882206

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C25H32N2O4/c1-15-12-16(2)22(17(3)13-15)27-21(28)14-31-24(30)18(4)26-23(29)19-8-10-20(11-9-19)25(5,6)7/h8-13,18H,14H2,1-7H3,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyMHVXOSCLOMRSSC-SFHVURJKSA-N
MW424.54 g/mol
LogP4.21
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 8882206) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID8882206
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C25H32N2O4/c1-15-12-16(2)22(17(3)13-15)27-21(28)14-31-24(30)18(4)26-23(29)19-8-10-20(11-9-19)25(5,6)7/h8-13,18H,14H2,1-7H3,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyMHVXOSCLOMRSSC-SFHVURJKSA-N
XLogP4.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882131
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882338
2-(4-tert-butylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 720094
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882676
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882191
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882183
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882512
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 8753112
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882621
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884835
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 7796496
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305949

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (CID 8882206) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is Cc1cc(C)c(NC(=O)COC(=O)[C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is MHVXOSCLOMRSSC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-15-12-16(2)22(17(3)13-15)27-21(28)14-31-24(30)18(4)26-23(29)19-8-10-20(11-9-19)25(5,6)7/h8-13,18H,14H2,1-7H3,(H,26,29)(H,27,28)/t18-/m0/s1.
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 424.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 8882206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).