benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate

C19H31NO7S — CID 67509059

IUPACbenzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate
SMILESCC(C)(CCS(=O)(=O)CCOCCOCCO)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H31NO7S/c1-19(2,20-18(22)27-16-17-6-4-3-5-7-17)8-14-28(23,24)15-13-26-12-11-25-10-9-21/h3-7,21H,8-16H2,1-2H3,(H,20,22)
InChIKeyAUJLYBZNYZUMOS-UHFFFAOYSA-N
MW417.52 g/mol
LogP1.52
Rot. Bonds14

About benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate

benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate (PubChem CID 67509059) has the molecular formula C19H31NO7S and a molecular weight of 417.52 g/mol. Its IUPAC name is benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate
PubChem CID67509059
Molecular FormulaC19H31NO7S
Molecular Weight417.52 g/mol
Exact Mass417.18
IUPAC Namebenzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate
SMILESCC(C)(CCS(=O)(=O)CCOCCOCCO)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H31NO7S/c1-19(2,20-18(22)27-16-17-6-4-3-5-7-17)8-14-28(23,24)15-13-26-12-11-25-10-9-21/h3-7,21H,8-16H2,1-2H3,(H,20,22)
InChIKeyAUJLYBZNYZUMOS-UHFFFAOYSA-N
XLogP1.52
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 51.52
H-Bond Donors ≤ 52
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-hydroxyethylsulfonyl)-2-methylbutan-2-yl]carbamate
CID 67507979
benzyl N-[5-(methoxymethoxy)-2-methylpentan-2-yl]carbamate
CID 57386791
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
CID 86665510
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate
CID 126611804
2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
CID 68666360
2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
CID 91455636
benzyl N-(2-methyl-5-piperidin-1-ylpentan-2-yl)carbamate
CID 67310517
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate (CID 67509059) is benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate is CC(C)(CCS(=O)(=O)CCOCCOCCO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate?
The InChIKey is AUJLYBZNYZUMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO7S/c1-19(2,20-18(22)27-16-17-6-4-3-5-7-17)8-14-28(23,24)15-13-26-12-11-25-10-9-21/h3-7,21H,8-16H2,1-2H3,(H,20,22).
What are the key properties of benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate?
benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate has a molecular weight of 417.52 g/mol, XLogP of 1.52, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfonyl]-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 67509059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).