benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate

C16H25NO4S — CID 70795374

IUPACbenzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
SMILESCC(C)C[C@@H](CCS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H25NO4S/c1-13(2)11-15(9-10-22(3,19)20)17-16(18)21-12-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,17,18)/t15-/m1/s1
InChIKeyYOIMZCHUHVOWAU-OAHLLOKOSA-N
MW327.45 g/mol
LogP2.76
Rot. Bonds8

About benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate

benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate (PubChem CID 70795374) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
PubChem CID70795374
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Namebenzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
SMILESCC(C)C[C@@H](CCS(C)(=O)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H25NO4S/c1-13(2)11-15(9-10-22(3,19)20)17-16(18)21-12-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,17,18)/t15-/m1/s1
InChIKeyYOIMZCHUHVOWAU-OAHLLOKOSA-N
XLogP2.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-[1-(2-amino-2-oxoethoxy)-4-methylpentan-2-yl]carbamate
CID 23316640
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-[1-bis(phenylmethoxy)phosphoryl-3-methylbutyl]carbamate
CID 15855202

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate (CID 70795374) is benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate is CC(C)C[C@@H](CCS(C)(=O)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate?
The InChIKey is YOIMZCHUHVOWAU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-13(2)11-15(9-10-22(3,19)20)17-16(18)21-12-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,17,18)/t15-/m1/s1.
What are the key properties of benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate?
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate has a molecular weight of 327.45 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate is sourced from PubChem (CID 70795374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).