benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate

C13H19NO3S — CID 659041

IUPACbenzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate
SMILESCSCCC(CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO3S/c1-18-8-7-12(9-15)14-13(16)17-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,14,16)
InChIKeyQMBHBNHURNGTAS-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.03
Rot. Bonds7

About benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate

benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate (PubChem CID 659041) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate
PubChem CID659041
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namebenzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate
SMILESCSCCC(CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO3S/c1-18-8-7-12(9-15)14-13(16)17-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,14,16)
InChIKeyQMBHBNHURNGTAS-UHFFFAOYSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-carbobenzyloxyalanine
CID 736104
N-Carbobenzoyl-DL-valine
CID 97743
N-Cbz-d-alanine
CID 70832
benzyl N-(2-hydroxyethyl)carbamate
CID 280458
N-carbobenzoxy-L-phenylalanilol
CID 853481
Carbamic acid, N-(1-benzyl-2-hydroxyethyl)-, benzyl ester
CID 52361
N-alpha-Benzyloxycarbonyl-D-valine
CID 712434
benzyl N-((2S)-1-hydroxypropan-2-yl)carbamate
CID 10262499
benzyl N-((2S)-1-hydroxybutan-2-yl)carbamate
CID 10263004
N-benzyloxycarbonyl-DL-methionine
CID 97806
Benzyl hydrogen (1-hydroxy-3-phenylpropan-2-yl)carbonimidate
CID 736170
Benzyloxycarbonyl-L-methionine
CID 1550857

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate?
The IUPAC name of benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate (CID 659041) is benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate.
What is the SMILES notation for benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate?
The canonical SMILES for benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate is CSCCC(CO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate?
The InChIKey is QMBHBNHURNGTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-18-8-7-12(9-15)14-13(16)17-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3,(H,14,16).
What are the key properties of benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate?
benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate has a molecular weight of 269.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamate is sourced from PubChem (CID 659041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).