tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

C24H37N3O4 — CID 18010718

IUPACtert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1C
InChIInChI=1S/C24H37N3O4/c1-10-13-27(22(29)18(6)26-23(30)31-24(7,8)9)20(21(28)25-15(2)3)19-12-11-16(4)14-17(19)5/h10-12,14-15,18,20H,1,13H2,2-9H3,(H,25,28)(H,26,30)
InChIKeyKTVAYWVOIBOUJC-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.80
Rot. Bonds8

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010718) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18010718
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
SMILESC=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1C
InChIInChI=1S/C24H37N3O4/c1-10-13-27(22(29)18(6)26-23(30)31-24(7,8)9)20(21(28)25-15(2)3)19-12-11-16(4)14-17(19)5/h10-12,14-15,18,20H,1,13H2,2-9H3,(H,25,28)(H,26,30)
InChIKeyKTVAYWVOIBOUJC-UHFFFAOYSA-N
XLogP3.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056318
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010723
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033578
tert-butyl N-[3-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate
CID 18021953
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056323
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011348
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010689
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022129
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011574
tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate
CID 18021983
tert-butyl N-[4-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopentan-2-yl]carbamate
CID 18044783
methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate
CID 18010702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (CID 18010718) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is C=CCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KTVAYWVOIBOUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-10-13-27(22(29)18(6)26-23(30)31-24(7,8)9)20(21(28)25-15(2)3)19-12-11-16(4)14-17(19)5/h10-12,14-15,18,20H,1,13H2,2-9H3,(H,25,28)(H,26,30).
What are the key properties of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 431.58 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).