benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate

C23H31NO6 — CID 11604096

IUPACbenzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate
SMILESCOc1ccc(CN(C(=O)OCc2ccccc2)[C@@](C)(CCO)[C@H](O)[C@H](C)O)cc1
InChIInChI=1S/C23H31NO6/c1-17(26)21(27)23(2,13-14-25)24(15-18-9-11-20(29-3)12-10-18)22(28)30-16-19-7-5-4-6-8-19/h4-12,17,21,25-27H,13-16H2,1-3H3/t17-,21+,23-/m0/s1
InChIKeySASSRGPYXUQYFZ-LXBDKUERSA-N
MW417.50 g/mol
LogP2.72
Rot. Bonds10

About benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate

benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate (PubChem CID 11604096) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate
PubChem CID11604096
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Namebenzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate
SMILESCOc1ccc(CN(C(=O)OCc2ccccc2)[C@@](C)(CCO)[C@H](O)[C@H](C)O)cc1
InChIInChI=1S/C23H31NO6/c1-17(26)21(27)23(2,13-14-25)24(15-18-9-11-20(29-3)12-10-18)22(28)30-16-19-7-5-4-6-8-19/h4-12,17,21,25-27H,13-16H2,1-3H3/t17-,21+,23-/m0/s1
InChIKeySASSRGPYXUQYFZ-LXBDKUERSA-N
XLogP2.72
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl N-cyclopropyl-N-(hydroxymethyl)carbamate
CID 90285225
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CID 11640544
benzyl N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-N-(2-methoxypropan-2-yloxy)carbamate
CID 57290787
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 68716364
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid
CID 70010416
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate?
The IUPAC name of benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate (CID 11604096) is benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate is COc1ccc(CN(C(=O)OCc2ccccc2)[C@@](C)(CCO)[C@H](O)[C@H](C)O)cc1.
What is the InChIKey of benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate?
The InChIKey is SASSRGPYXUQYFZ-LXBDKUERSA-N. The full InChI is InChI=1S/C23H31NO6/c1-17(26)21(27)23(2,13-14-25)24(15-18-9-11-20(29-3)12-10-18)22(28)30-16-19-7-5-4-6-8-19/h4-12,17,21,25-27H,13-16H2,1-3H3/t17-,21+,23-/m0/s1.
What are the key properties of benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate?
benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate has a molecular weight of 417.50 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-methoxyphenyl)methyl]-N-[(3S,4S,5S)-1,4,5-trihydroxy-3-methylhexan-3-yl]carbamate is sourced from PubChem (CID 11604096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).