benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate

C22H35NO6S — CID 86665530

IUPACbenzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate
SMILESCC(C)(CCSCC1COCCOCCOCCO1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO6S/c1-22(2,23-21(24)29-16-19-6-4-3-5-7-19)8-15-30-18-20-17-27-12-11-25-9-10-26-13-14-28-20/h3-7,20H,8-18H2,1-2H3,(H,23,24)
InChIKeyNNNBYSRYSCIWFT-UHFFFAOYSA-N
MW441.59 g/mol
LogP3.26
Rot. Bonds8

About benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate

benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate (PubChem CID 86665530) has the molecular formula C22H35NO6S and a molecular weight of 441.59 g/mol. Its IUPAC name is benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate
PubChem CID86665530
Molecular FormulaC22H35NO6S
Molecular Weight441.59 g/mol
Exact Mass441.22
IUPAC Namebenzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate
SMILESCC(C)(CCSCC1COCCOCCOCCO1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO6S/c1-22(2,23-21(24)29-16-19-6-4-3-5-7-19)8-15-30-18-20-17-27-12-11-25-9-10-26-13-14-28-20/h3-7,20H,8-18H2,1-2H3,(H,23,24)
InChIKeyNNNBYSRYSCIWFT-UHFFFAOYSA-N
XLogP3.26
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate
CID 86665513
S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
CID 86665510
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
benzyl N-[4-(2-hydroxyethylsulfonyl)-2-methylbutan-2-yl]carbamate
CID 67507979
benzyl N-(2-methyl-5-piperidin-1-ylpentan-2-yl)carbamate
CID 67310517
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
benzyl N-[5-(methoxymethoxy)-2-methylpentan-2-yl]carbamate
CID 57386791

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate (CID 86665530) is benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate is CC(C)(CCSCC1COCCOCCOCCO1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate?
The InChIKey is NNNBYSRYSCIWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6S/c1-22(2,23-21(24)29-16-19-6-4-3-5-7-19)8-15-30-18-20-17-27-12-11-25-9-10-26-13-14-28-20/h3-7,20H,8-18H2,1-2H3,(H,23,24).
What are the key properties of benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate?
benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate has a molecular weight of 441.59 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate is sourced from PubChem (CID 86665530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).