tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate

C31H38N2O5 — CID 91256976

IUPACtert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(-c2ccc(CCOc3ccc(NC(=O)[C@](C)(CO)NC(=O)OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H38N2O5/c1-6-22-7-11-24(12-8-22)25-13-9-23(10-14-25)19-20-37-27-17-15-26(16-18-27)32-28(35)31(5,21-34)33-29(36)38-30(2,3)4/h7-18,34H,6,19-21H2,1-5H3,(H,32,35)(H,33,36)/t31-/m0/s1
InChIKeyZLOKTKYPWCIEET-HKBQPEDESA-N
MW518.65 g/mol
LogP5.75
Rot. Bonds10

About tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 91256976) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID91256976
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Nametert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(-c2ccc(CCOc3ccc(NC(=O)[C@](C)(CO)NC(=O)OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H38N2O5/c1-6-22-7-11-24(12-8-22)25-13-9-23(10-14-25)19-20-37-27-17-15-26(16-18-27)32-28(35)31(5,21-34)33-29(36)38-30(2,3)4/h7-18,34H,6,19-21H2,1-5H3,(H,32,35)(H,33,36)/t31-/m0/s1
InChIKeyZLOKTKYPWCIEET-HKBQPEDESA-N
XLogP5.75
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
CID 71173684
2-amino-3-hydroxy-2-methyl-N-[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]phenyl]propanamide
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2-amino-2-methyl-N-[4-[2-(4-pyridin-4-ylphenyl)ethoxy]phenyl]propanamide
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prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate
CID 89344472
tert-butyl N-[4-[2-[4-(1-propoxyethyl)phenoxy]ethyl]phenyl]carbamate
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tert-butyl N-[4-(2-hydroxyethyl)phenyl]carbamate;ethyl 2-ethoxy-3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]phenyl]propanoate
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[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
tert-butyl N-[4-[2-[4-(2-cyano-2-ethoxyethyl)phenoxy]ethyl]phenyl]carbamate
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N-[4-[2-(4-methylphenyl)ethoxy]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate (CID 91256976) is tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate is CCc1ccc(-c2ccc(CCOc3ccc(NC(=O)[C@](C)(CO)NC(=O)OC(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is ZLOKTKYPWCIEET-HKBQPEDESA-N. The full InChI is InChI=1S/C31H38N2O5/c1-6-22-7-11-24(12-8-22)25-13-9-23(10-14-25)19-20-37-27-17-15-26(16-18-27)32-28(35)31(5,21-34)33-29(36)38-30(2,3)4/h7-18,34H,6,19-21H2,1-5H3,(H,32,35)(H,33,36)/t31-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 518.65 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91256976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).