[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate

C23H35NO7 — CID 90785100

IUPAC[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)NC[C@@H](OC(=O)C(C)(C)C)c1ccc(O)c(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H35NO7/c1-21(2,3)18(26)29-16-12-14(10-11-15(16)25)17(30-19(27)22(4,5)6)13-24-20(28)31-23(7,8)9/h10-12,17,25H,13H2,1-9H3,(H,24,28)/t17-/m1/s1
InChIKeyDXEODDUQQCYXCD-QGZVFWFLSA-N
MW437.53 g/mol
LogP4.50
Rot. Bonds5

About [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate

[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate (PubChem CID 90785100) has the molecular formula C23H35NO7 and a molecular weight of 437.53 g/mol. Its IUPAC name is [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
PubChem CID90785100
Molecular FormulaC23H35NO7
Molecular Weight437.53 g/mol
Exact Mass437.24
IUPAC Name[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)NC[C@@H](OC(=O)C(C)(C)C)c1ccc(O)c(OC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H35NO7/c1-21(2,3)18(26)29-16-12-14(10-11-15(16)25)17(30-19(27)22(4,5)6)13-24-20(28)31-23(7,8)9/h10-12,17,25H,13H2,1-9H3,(H,24,28)/t17-/m1/s1
InChIKeyDXEODDUQQCYXCD-QGZVFWFLSA-N
XLogP4.50
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate 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

[5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 91466228
[1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate
CID 146356140
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215
1-[(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2,2-dimethylpropanoate
CID 22814831
[2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride
CID 138399567
2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20564816
tert-butyl N-[2-(2-hydroxy-4-propan-2-ylphenyl)ethyl]carbamate
CID 18457008
tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
CID 51441490
4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
CID 19090869
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663

Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate (CID 90785100) is [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate is CC(C)(C)OC(=O)NC[C@@H](OC(=O)C(C)(C)C)c1ccc(O)c(OC(=O)C(C)(C)C)c1.
What is the InChIKey of [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate?
The InChIKey is DXEODDUQQCYXCD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H35NO7/c1-21(2,3)18(26)29-16-12-14(10-11-15(16)25)17(30-19(27)22(4,5)6)13-24-20(28)31-23(7,8)9/h10-12,17,25H,13H2,1-9H3,(H,24,28)/t17-/m1/s1.
What are the key properties of [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate?
[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate has a molecular weight of 437.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 90785100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).