tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate

C21H33N3O4 — CID 18015308

IUPACtert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(C(=O)NC(C)C)N(C)C(=O)CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C21H33N3O4/c1-13(2)23-19(26)18(16-10-9-14(3)15(4)11-16)24(8)17(25)12-22-20(27)28-21(5,6)7/h9-11,13,18H,12H2,1-8H3,(H,22,27)(H,23,26)
InChIKeyQVHCZNUGKZUQOW-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate (PubChem CID 18015308) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
PubChem CID18015308
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(C(=O)NC(C)C)N(C)C(=O)CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C21H33N3O4/c1-13(2)23-19(26)18(16-10-9-14(3)15(4)11-16)24(8)17(25)12-22-20(27)28-21(5,6)7/h9-11,13,18H,12H2,1-8H3,(H,22,27)(H,23,26)
InChIKeyQVHCZNUGKZUQOW-UHFFFAOYSA-N
XLogP2.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015313
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020723
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015596
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009893
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 18009653
tert-butyl N-[2-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015428
tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019343
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019015
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017878
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043853
methyl 2-[[2-(3,5-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18015262
ethyl 3-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,4-dimethylphenyl)acetyl]amino]propanoate
CID 18018456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate (CID 18015308) is tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate is Cc1ccc(C(C(=O)NC(C)C)N(C)C(=O)CNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate?
The InChIKey is QVHCZNUGKZUQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-13(2)23-19(26)18(16-10-9-14(3)15(4)11-16)24(8)17(25)12-22-20(27)28-21(5,6)7/h9-11,13,18H,12H2,1-8H3,(H,22,27)(H,23,26).
What are the key properties of tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate has a molecular weight of 391.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).