tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

C23H37N3O4 — CID 18017395

IUPACtert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H37N3O4/c1-8-9-14-24-21(28)20(18-13-11-10-12-17(18)4)26(16(2)3)19(27)15-25-22(29)30-23(5,6)7/h10-13,16,20H,8-9,14-15H2,1-7H3,(H,24,28)(H,25,29)
InChIKeyVTNZUJSGXCIJQN-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.71
Rot. Bonds9

About tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (PubChem CID 18017395) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
PubChem CID18017395
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Nametert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H37N3O4/c1-8-9-14-24-21(28)20(18-13-11-10-12-17(18)4)26(16(2)3)19(27)15-25-22(29)30-23(5,6)7/h10-13,16,20H,8-9,14-15H2,1-7H3,(H,24,28)(H,25,29)
InChIKeyVTNZUJSGXCIJQN-UHFFFAOYSA-N
XLogP3.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017382
tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017485
tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018819
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18018790
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017573
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011875
tert-butyl N-[2-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017561
tert-butyl N-[2-[[2-(2,6-dimethylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017553
methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18017392
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012265
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-[cyclopropyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18016541

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (CID 18017395) is tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is CCCCNC(=O)C(c1ccccc1C)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?
The InChIKey is VTNZUJSGXCIJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-8-9-14-24-21(28)20(18-13-11-10-12-17(18)4)26(16(2)3)19(27)15-25-22(29)30-23(5,6)7/h10-13,16,20H,8-9,14-15H2,1-7H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 3.71, 9 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-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).