tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate

C24H33NO5 — CID 10070458

IUPACtert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C24H33NO5/c1-16(2)21(25-22(26)30-23(3,4)5)24(27,17-8-12-19(28-6)13-9-17)18-10-14-20(29-7)15-11-18/h8-16,21,27H,1-7H3,(H,25,26)/t21-/m0/s1
InChIKeyREUQRBAUATYYRB-NRFANRHFSA-N
MW415.53 g/mol
LogP4.49
Rot. Bonds7

About tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate (PubChem CID 10070458) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate
PubChem CID10070458
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate
SMILESCOc1ccc(C(O)(c2ccc(OC)cc2)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C24H33NO5/c1-16(2)21(25-22(26)30-23(3,4)5)24(27,17-8-12-19(28-6)13-9-17)18-10-14-20(29-7)15-11-18/h8-16,21,27H,1-7H3,(H,25,26)/t21-/m0/s1
InChIKeyREUQRBAUATYYRB-NRFANRHFSA-N
XLogP4.49
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-Desmethylvenlafaxine
CID 3501942
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-hydroxyphenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 455713
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-hydroxyethoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463281
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-methoxyethoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463282
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-hydroxy-2-methylpropoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463284
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-((4-(phenylmethoxy)phenyl)methyl)-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463293
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(4-methoxybutoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463297
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-[4-(2-hydroxypropoxy)phenyl]butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327441
FAAH Inhibitor, 2h
CID 71699784
2-{[2-Hydroxy-2-(4-methoxyphenyl)-1-methylethyl]amino}-1-(4-methoxyphenyl)-1-propanol
CID 3294422
4-tert-Butylphenyl-(1R,2S,5R)-2-isopropyl-5-methylcyclohexylcarbamate
CID 46887776
O-benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine
CID 98763

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate (CID 10070458) is tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate is COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate?
The InChIKey is REUQRBAUATYYRB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33NO5/c1-16(2)21(25-22(26)30-23(3,4)5)24(27,17-8-12-19(28-6)13-9-17)18-10-14-20(29-7)15-11-18/h8-16,21,27H,1-7H3,(H,25,26)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate has a molecular weight of 415.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 10070458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).