tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H35N3O5 — CID 18037973

IUPACtert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)NC(=O)C(c1ccc(O)cc1)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H35N3O5/c1-13(2)17(24-21(29)30-22(5,6)7)20(28)25(8)18(19(27)23-14(3)4)15-9-11-16(26)12-10-15/h9-14,17-18,26H,1-8H3,(H,23,27)(H,24,29)
InChIKeyNHGPAWLZMUWNFO-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.97
Rot. Bonds7

About tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18037973) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18037973
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Nametert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)NC(=O)C(c1ccc(O)cc1)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H35N3O5/c1-13(2)17(24-21(29)30-22(5,6)7)20(28)25(8)18(19(27)23-14(3)4)15-9-11-16(26)12-10-15/h9-14,17-18,26H,1-8H3,(H,23,27)(H,24,29)
InChIKeyNHGPAWLZMUWNFO-UHFFFAOYSA-N
XLogP2.97
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18037985
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18037981
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038036
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18020948
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025718
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042251
tert-butyl N-[1-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025433
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-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010328
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18033983
tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxobutan-2-yl]carbamate
CID 18041933
tert-butyl N-[4-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18037973) is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)NC(=O)C(c1ccc(O)cc1)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NHGPAWLZMUWNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-13(2)17(24-21(29)30-22(5,6)7)20(28)25(8)18(19(27)23-14(3)4)15-9-11-16(26)12-10-15/h9-14,17-18,26H,1-8H3,(H,23,27)(H,24,29).
What are the key properties of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 2.97, 7 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-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18037973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).