benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate

C17H26N2O2S — CID 118488455

IUPACbenzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate
SMILESCC(C#N)(CCCS(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H26N2O2S/c1-17(14-18,11-8-12-22(2,3)4)19-16(20)21-13-15-9-6-5-7-10-15/h5-7,9-10H,8,11-13H2,1-4H3,(H,19,20)
InChIKeyBAIDTXXFZFQWHY-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.67
Rot. Bonds7

About benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate

benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate (PubChem CID 118488455) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate
PubChem CID118488455
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Namebenzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate
SMILESCC(C#N)(CCCS(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H26N2O2S/c1-17(14-18,11-8-12-22(2,3)4)19-16(20)21-13-15-9-6-5-7-10-15/h5-7,9-10H,8,11-13H2,1-4H3,(H,19,20)
InChIKeyBAIDTXXFZFQWHY-UHFFFAOYSA-N
XLogP3.67
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate
CID 129412139
benzyl N-[1-amino-2-methyl-4-(trimethyl-λ4-sulfanyl)butan-2-yl]carbamate
CID 126611804
benzyl N-(1-cyano-1-hydroxyhexyl)carbamate
CID 142640819
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
CID 118336450
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
benzyl N-[4-(2-hydroxyethylsulfonyl)-2-methylbutan-2-yl]carbamate
CID 67507979
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide
CID 75381878
benzyl N-[5-(methoxymethoxy)-2-methylpentan-2-yl]carbamate
CID 57386791
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate (CID 118488455) is benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate is CC(C#N)(CCCS(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate?
The InChIKey is BAIDTXXFZFQWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(14-18,11-8-12-22(2,3)4)19-16(20)21-13-15-9-6-5-7-10-15/h5-7,9-10H,8,11-13H2,1-4H3,(H,19,20).
What are the key properties of benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate?
benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate has a molecular weight of 322.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate is sourced from PubChem (CID 118488455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).