N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide

C19H38N2O6S — CID 123401479

IUPACN-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
SMILESCC(=O)NCCC(C)(C)OCCOC(C)(C)CCNC(=O)CSCC(O)CO
InChIInChI=1S/C19H38N2O6S/c1-15(23)20-8-6-18(2,3)26-10-11-27-19(4,5)7-9-21-17(25)14-28-13-16(24)12-22/h16,22,24H,6-14H2,1-5H3,(H,20,23)(H,21,25)
InChIKeyFHCHTJWUDYLELQ-UHFFFAOYSA-N
MW422.59 g/mol
LogP0.70
Rot. Bonds16

About N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide

N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide (PubChem CID 123401479) has the molecular formula C19H38N2O6S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
PubChem CID123401479
Molecular FormulaC19H38N2O6S
Molecular Weight422.59 g/mol
Exact Mass422.25
IUPAC NameN-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
SMILESCC(=O)NCCC(C)(C)OCCOC(C)(C)CCNC(=O)CSCC(O)CO
InChIInChI=1S/C19H38N2O6S/c1-15(23)20-8-6-18(2,3)26-10-11-27-19(4,5)7-9-21-17(25)14-28-13-16(24)12-22/h16,22,24H,6-14H2,1-5H3,(H,20,23)(H,21,25)
InChIKeyFHCHTJWUDYLELQ-UHFFFAOYSA-N
XLogP0.70
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-N-(3-methoxypropyl)acetamide
CID 79683287
N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]acetamide
CID 142467765
methanamine;N-[3-methyl-3-(3-methylbutoxy)butyl]acetamide
CID 156868708
N-[3-[3-(2-aminoethoxy)-3-methylbutoxy]-3-methylbutyl]acetamide
CID 122606411
N-(3,3-dimethylbutyl)-2-(2-methylpropylsulfanyl)acetamide
CID 155110055
2-ethylsulfanyl-N-[3-(2,5,6-trimethylheptan-2-yloxy)propyl]acetamide
CID 91215584
2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 79682657
N-(2-acetamidoethyl)-2-(3-amino-2-methylpropyl)sulfanylacetamide
CID 66227648
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
2-(2,3-dihydroxypropylsulfanyl)-N-(4,4-dimethylpentan-2-yl)acetamide
CID 134590482
N-[3-(3-acetamido-3-methylbutoxy)-3-methylbutyl]-2-methylpropanamide;ethane
CID 166141093
2-(2,3-dihydroxypropylsulfanyl)-N-(3-methylbutan-2-yl)acetamide
CID 79681883

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide?
The IUPAC name of N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide (CID 123401479) is N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide.
What is the SMILES notation for N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide?
The canonical SMILES for N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide is CC(=O)NCCC(C)(C)OCCOC(C)(C)CCNC(=O)CSCC(O)CO.
What is the InChIKey of N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide?
The InChIKey is FHCHTJWUDYLELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O6S/c1-15(23)20-8-6-18(2,3)26-10-11-27-19(4,5)7-9-21-17(25)14-28-13-16(24)12-22/h16,22,24H,6-14H2,1-5H3,(H,20,23)(H,21,25).
What are the key properties of N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide?
N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide has a molecular weight of 422.59 g/mol, XLogP of 0.70, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide is sourced from PubChem (CID 123401479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).