benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate

C17H25NO3S — CID 166778215

IUPACbenzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate
SMILESCC(=O)NC(C)(C)CC(C)(C)SC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3S/c1-13(19)18-16(2,3)12-17(4,5)22-15(20)21-11-14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3,(H,18,19)
InChIKeyYYKVLBWLNTWQAT-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.14
Rot. Bonds6

About benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate

benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate (PubChem CID 166778215) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate.

Molecular Properties

Compound Namebenzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate
PubChem CID166778215
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Namebenzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate
SMILESCC(=O)NC(C)(C)CC(C)(C)SC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3S/c1-13(19)18-16(2,3)12-17(4,5)22-15(20)21-11-14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3,(H,18,19)
InChIKeyYYKVLBWLNTWQAT-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-acetamido-2,2-dichloroacetate
CID 146409360
benzyl 2,2,4,4-tetramethyl-5-oxo-6-(propan-2-ylamino)hexanoate
CID 155420501
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
benzyl (4-acetamidophenyl)sulfanylformate
CID 5325418
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096
S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
CID 86665510
benzyl acetate
CID 8785
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate
CID 156544549
benzyl (2-hydroxy-2-phenylpropyl) carbonate
CID 139815152
methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
phenylmethoxycarbonyl acetate
CID 88811715

Frequently Asked Questions

What is the IUPAC name of benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate?
The IUPAC name of benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate (CID 166778215) is benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate.
What is the SMILES notation for benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate?
The canonical SMILES for benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate is CC(=O)NC(C)(C)CC(C)(C)SC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate?
The InChIKey is YYKVLBWLNTWQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-13(19)18-16(2,3)12-17(4,5)22-15(20)21-11-14-9-7-6-8-10-14/h6-10H,11-12H2,1-5H3,(H,18,19).
What are the key properties of benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate?
benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate has a molecular weight of 323.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate is sourced from PubChem (CID 166778215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).