tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate

C26H37ClNO8PS — CID 67288319

IUPACtert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate
SMILESCCOc1ccc(O)c(Sc2ccc(CCC(C)(COP(=O)(OC)OC)NC(=O)OC(C)(C)C)c(Cl)c2)c1
InChIInChI=1S/C26H37ClNO8PS/c1-8-34-19-10-12-22(29)23(15-19)38-20-11-9-18(21(27)16-20)13-14-26(5,17-35-37(31,32-6)33-7)28-24(30)36-25(2,3)4/h9-12,15-16,29H,8,13-14,17H2,1-7H3,(H,28,30)
InChIKeyJROOOKMDFQUTEI-UHFFFAOYSA-N
MW590.08 g/mol
LogP7.23
Rot. Bonds13

About tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate

tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate (PubChem CID 67288319) has the molecular formula C26H37ClNO8PS and a molecular weight of 590.08 g/mol. Its IUPAC name is tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate
PubChem CID67288319
Molecular FormulaC26H37ClNO8PS
Molecular Weight590.08 g/mol
Exact Mass589.17
IUPAC Nametert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate
SMILESCCOc1ccc(O)c(Sc2ccc(CCC(C)(COP(=O)(OC)OC)NC(=O)OC(C)(C)C)c(Cl)c2)c1
InChIInChI=1S/C26H37ClNO8PS/c1-8-34-19-10-12-22(29)23(15-19)38-20-11-9-18(21(27)16-20)13-14-26(5,17-35-37(31,32-6)33-7)28-24(30)36-25(2,3)4/h9-12,15-16,29H,8,13-14,17H2,1-7H3,(H,28,30)
InChIKeyJROOOKMDFQUTEI-UHFFFAOYSA-N
XLogP7.23
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.08
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate
CID 88547626
tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate
CID 67288260
tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
CID 58022577
tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67287699
[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid
CID 67287828
tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67286977
[2-amino-2-[2-[2-chloro-4-(2-hydroxy-5-propylphenyl)sulfanylphenyl]ethyl]pentyl] dihydrogen phosphate
CID 67287746
[(3S)-3-amino-3-[2-[2-chloro-4-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]hexyl]phosphonic acid
CID 67287351
diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 46202880
tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
CID 67287487
2-[3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-(3-ethoxyphenyl)acetic acid
CID 58789233
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate (CID 67288319) is tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate is CCOc1ccc(O)c(Sc2ccc(CCC(C)(COP(=O)(OC)OC)NC(=O)OC(C)(C)C)c(Cl)c2)c1.
What is the InChIKey of tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate?
The InChIKey is JROOOKMDFQUTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClNO8PS/c1-8-34-19-10-12-22(29)23(15-19)38-20-11-9-18(21(27)16-20)13-14-26(5,17-35-37(31,32-6)33-7)28-24(30)36-25(2,3)4/h9-12,15-16,29H,8,13-14,17H2,1-7H3,(H,28,30).
What are the key properties of tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate?
tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate has a molecular weight of 590.08 g/mol, XLogP of 7.23, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-chloro-4-(5-ethoxy-2-hydroxyphenyl)sulfanylphenyl]-1-dimethoxyphosphoryloxy-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 67288319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).