benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate

C23H31NO4 — CID 139247221

IUPACbenzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate
SMILESCC(C)[C@@H](OCc1ccccc1)[C@@H](O)C(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H31NO4/c1-17(2)20(27-15-18-11-7-5-8-12-18)21(25)23(3,4)24-22(26)28-16-19-13-9-6-10-14-19/h5-14,17,20-21,25H,15-16H2,1-4H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyYMCDYXNAAPSMQL-NHCUHLMSSA-N
MW385.50 g/mol
LogP4.29
Rot. Bonds9

About benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate

benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate (PubChem CID 139247221) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate
PubChem CID139247221
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Namebenzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate
SMILESCC(C)[C@@H](OCc1ccccc1)[C@@H](O)C(C)(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H31NO4/c1-17(2)20(27-15-18-11-7-5-8-12-18)21(25)23(3,4)24-22(26)28-16-19-13-9-6-10-14-19/h5-14,17,20-21,25H,15-16H2,1-4H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyYMCDYXNAAPSMQL-NHCUHLMSSA-N
XLogP4.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 12325553
benzyl N-(2-hydroxycyclohexyl)carbamate
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CID 66675893
[1,1-Bis(hydroxymethyl)-3-(4-octylphenyl)propyl]carbamic acid Phenylmethyl Ester
CID 11305279
benzyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 11369277
benzyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
CID 11506971
Benzyl N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
CID 14785670
Benzyl (2-hydroxy-2-phenylethyl)carbamate
CID 15098784
benzyl N-[(2R,3S)-2-hydroxy-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 29938294
tert-butyl N-[(2R)-3-benzyloxy-2-hydroxy-propyl]carbamate
CID 44179409
(2RS,3S)-3-(Benzyloxycarbonyl)amino-4-phenyl-1,2-butanediol
CID 60073850
benzyl N-[(2R,3R)-2,3-dihydroxypentyl]carbamate
CID 117743886

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate (CID 139247221) is benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate is CC(C)[C@@H](OCc1ccccc1)[C@@H](O)C(C)(C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate?
The InChIKey is YMCDYXNAAPSMQL-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H31NO4/c1-17(2)20(27-15-18-11-7-5-8-12-18)21(25)23(3,4)24-22(26)28-16-19-13-9-6-10-14-19/h5-14,17,20-21,25H,15-16H2,1-4H3,(H,24,26)/t20-,21-/m1/s1.
What are the key properties of benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate?
benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate has a molecular weight of 385.50 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4R)-3-hydroxy-2,5-dimethyl-4-phenylmethoxyhexan-2-yl]carbamate is sourced from PubChem (CID 139247221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).