tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate

C24H37N3O4 — CID 18016464

IUPACtert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
SMILESC=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C24H37N3O4/c1-10-14-27(18(28)15-25-22(30)31-24(7,8)9)20(21(29)26-23(4,5)6)19-16(2)12-11-13-17(19)3/h10-13,20H,1,14-15H2,2-9H3,(H,25,30)(H,26,29)
InChIKeyRZFWTFLHWMKEPP-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (PubChem CID 18016464) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
PubChem CID18016464
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Nametert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
SMILESC=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C24H37N3O4/c1-10-14-27(18(28)15-25-22(30)31-24(7,8)9)20(21(29)26-23(4,5)6)19-16(2)12-11-13-17(19)3/h10-13,20H,1,14-15H2,2-9H3,(H,25,30)(H,26,29)
InChIKeyRZFWTFLHWMKEPP-UHFFFAOYSA-N
XLogP3.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016404
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033564
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016471
tert-butyl N-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016260
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067764
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015579
tert-butyl N-[2-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016285
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017318
tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016495
tert-butyl 2-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
CID 18016415
methyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-pentylamino]acetyl]amino]acetate
CID 18019327
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (CID 18016464) is tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is C=CCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1c(C)cccc1C.
What is the InChIKey of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The InChIKey is RZFWTFLHWMKEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-10-14-27(18(28)15-25-22(30)31-24(7,8)9)20(21(29)26-23(4,5)6)19-16(2)12-11-13-17(19)3/h10-13,20H,1,14-15H2,2-9H3,(H,25,30)(H,26,29).
What are the key properties of tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate has a molecular weight of 431.58 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).