tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

C23H37N3O5 — CID 18011303

IUPACtert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC(C)C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C23H37N3O5/c1-14(2)24-20(28)19(18-11-9-10-15(3)16(18)4)26(12-13-27)21(29)17(5)25-22(30)31-23(6,7)8/h9-11,14,17,19,27H,12-13H2,1-8H3,(H,24,28)(H,25,30)
InChIKeyHHACKJOADPWMTN-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.60
Rot. Bonds8

About tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011303) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18011303
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Nametert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC(C)C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C23H37N3O5/c1-14(2)24-20(28)19(18-11-9-10-15(3)16(18)4)26(12-13-27)21(29)17(5)25-22(30)31-23(6,7)8/h9-11,14,17,19,27H,12-13H2,1-8H3,(H,24,28)(H,25,30)
InChIKeyHHACKJOADPWMTN-UHFFFAOYSA-N
XLogP2.60
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011305
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18017003
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068303
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-hydroxyethyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039623
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18034073
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039813
methyl 2-[[2-(2,3-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18039817
tert-butyl N-[1-[[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014828
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011336
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18033908
tert-butyl N-[1-[butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (CID 18011303) is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)NC(C)C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HHACKJOADPWMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O5/c1-14(2)24-20(28)19(18-11-9-10-15(3)16(18)4)26(12-13-27)21(29)17(5)25-22(30)31-23(6,7)8/h9-11,14,17,19,27H,12-13H2,1-8H3,(H,24,28)(H,25,30).
What are the key properties of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).