benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate

C22H36N2O3 — CID 22879556

IUPACbenzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CN(C)C1CCCCC1
InChIInChI=1S/C22H36N2O3/c1-17(2)14-20(21(25)15-24(3)19-12-8-5-9-13-19)23-22(26)27-16-18-10-6-4-7-11-18/h4,6-7,10-11,17,19-21,25H,5,8-9,12-16H2,1-3H3,(H,23,26)/t20-,21?/m0/s1
InChIKeySZZUKDVWRJJTHX-BGERDNNASA-N
MW376.54 g/mol
LogP3.95
Rot. Bonds9

About benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate

benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate (PubChem CID 22879556) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
PubChem CID22879556
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Namebenzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CN(C)C1CCCCC1
InChIInChI=1S/C22H36N2O3/c1-17(2)14-20(21(25)15-24(3)19-12-8-5-9-13-19)23-22(26)27-16-18-10-6-4-7-11-18/h4,6-7,10-11,17,19-21,25H,5,8-9,12-16H2,1-3H3,(H,23,26)/t20-,21?/m0/s1
InChIKeySZZUKDVWRJJTHX-BGERDNNASA-N
XLogP3.95
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 508285
tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
CID 10142337
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate
CID 10760235
benzyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]carbamate
CID 57124471
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 18633321
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
CID 70043100
5-[1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
CID 19820403
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate (CID 22879556) is benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CN(C)C1CCCCC1.
What is the InChIKey of benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate?
The InChIKey is SZZUKDVWRJJTHX-BGERDNNASA-N. The full InChI is InChI=1S/C22H36N2O3/c1-17(2)14-20(21(25)15-24(3)19-12-8-5-9-13-19)23-22(26)27-16-18-10-6-4-7-11-18/h4,6-7,10-11,17,19-21,25H,5,8-9,12-16H2,1-3H3,(H,23,26)/t20-,21?/m0/s1.
What are the key properties of benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate?
benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate has a molecular weight of 376.54 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate is sourced from PubChem (CID 22879556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).