tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate

C24H32N2O4 — CID 126622349

IUPACtert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate
SMILESCc1cc(CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C)ccc1-c1cccc(O)c1
InChIInChI=1S/C24H32N2O4/c1-15(2)25-22(28)21(26-23(29)30-24(4,5)6)13-17-10-11-20(16(3)12-17)18-8-7-9-19(27)14-18/h7-12,14-15,21,27H,13H2,1-6H3,(H,25,28)(H,26,29)
InChIKeyLQQHJYLWDLGZMZ-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.33
Rot. Bonds6

About tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate

tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate (PubChem CID 126622349) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate
PubChem CID126622349
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nametert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate
SMILESCc1cc(CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C)ccc1-c1cccc(O)c1
InChIInChI=1S/C24H32N2O4/c1-15(2)25-22(28)21(26-23(29)30-24(4,5)6)13-17-10-11-20(16(3)12-17)18-8-7-9-19(27)14-18/h7-12,14-15,21,27H,13H2,1-6H3,(H,25,28)(H,26,29)
InChIKeyLQQHJYLWDLGZMZ-UHFFFAOYSA-N
XLogP4.33
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066743
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
tert-butyl N-[1-[tert-butyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18209955
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
tert-butyl N-[1-[butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210270
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068333
tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14620746
3-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 66479389
CID 134877746
CID 134877746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate (CID 126622349) is tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate is Cc1cc(CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C)ccc1-c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate?
The InChIKey is LQQHJYLWDLGZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-15(2)25-22(28)21(26-23(29)30-24(4,5)6)13-17-10-11-20(16(3)12-17)18-8-7-9-19(27)14-18/h7-12,14-15,21,27H,13H2,1-6H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate?
tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate has a molecular weight of 412.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(3-hydroxyphenyl)-3-methylphenyl]-1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamate is sourced from PubChem (CID 126622349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).