tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate

C21H33N3O5 — CID 18009653

IUPACtert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C(C(=O)NC(C)C)N(C)C(=O)C(C)NC(=O)OC(C)(C)C)ccc1O
InChIInChI=1S/C21H33N3O5/c1-12(2)22-18(26)17(15-9-10-16(25)13(3)11-15)24(8)19(27)14(4)23-20(28)29-21(5,6)7/h9-12,14,17,25H,1-8H3,(H,22,26)(H,23,28)
InChIKeySYAFQAXUUHSYQI-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.64
Rot. Bonds6

About tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18009653) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18009653
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C(C(=O)NC(C)C)N(C)C(=O)C(C)NC(=O)OC(C)(C)C)ccc1O
InChIInChI=1S/C21H33N3O5/c1-12(2)22-18(26)17(15-9-10-16(25)13(3)11-15)24(8)19(27)14(4)23-20(28)29-21(5,6)7/h9-12,14,17,25H,1-8H3,(H,22,26)(H,23,28)
InChIKeySYAFQAXUUHSYQI-UHFFFAOYSA-N
XLogP2.64
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl N-[1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010223
tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012218
tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051833
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024758
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023333
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055256
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058958
tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049556
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-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015308
methyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18021067

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate (CID 18009653) is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate is Cc1cc(C(C(=O)NC(C)C)N(C)C(=O)C(C)NC(=O)OC(C)(C)C)ccc1O.
What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SYAFQAXUUHSYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-12(2)22-18(26)17(15-9-10-16(25)13(3)11-15)24(8)19(27)14(4)23-20(28)29-21(5,6)7/h9-12,14,17,25H,1-8H3,(H,22,26)(H,23,28).
What are the key properties of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 2.64, 6 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-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18009653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).