benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate

C22H27NO5 — CID 171889018

IUPACbenzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate
SMILESCC(C)C(=O)c1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H27NO5/c1-15(2)20(25)17-8-10-18(11-9-17)21(26)19(24)12-13-23-22(27)28-14-16-6-4-3-5-7-16/h3-11,15,19,21,24,26H,12-14H2,1-2H3,(H,23,27)
InChIKeyWHJRTIYFMSIKOJ-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.24
Rot. Bonds9

About benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate

benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate (PubChem CID 171889018) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate
PubChem CID171889018
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namebenzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate
SMILESCC(C)C(=O)c1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H27NO5/c1-15(2)20(25)17-8-10-18(11-9-17)21(26)19(24)12-13-23-22(27)28-14-16-6-4-3-5-7-16/h3-11,15,19,21,24,26H,12-14H2,1-2H3,(H,23,27)
InChIKeyWHJRTIYFMSIKOJ-UHFFFAOYSA-N
XLogP3.24
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
CID 171888918
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[4-(4-butylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888676
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
CID 171889311
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate (CID 171889018) is benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate is CC(C)C(=O)c1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate?
The InChIKey is WHJRTIYFMSIKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-15(2)20(25)17-8-10-18(11-9-17)21(26)19(24)12-13-23-22(27)28-14-16-6-4-3-5-7-16/h3-11,15,19,21,24,26H,12-14H2,1-2H3,(H,23,27).
What are the key properties of benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate has a molecular weight of 385.46 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate is sourced from PubChem (CID 171889018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).