4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide

C16H32N2O3S — CID 144955127

IUPAC4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide
SMILESCNC(=O)C(C)(C)CCOC(C)(CCCS)CCNC(C)=O
InChIInChI=1S/C16H32N2O3S/c1-13(19)18-10-8-16(4,7-6-12-22)21-11-9-15(2,3)14(20)17-5/h22H,6-12H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyORDKNTOPSVVPNW-UHFFFAOYSA-N
MW332.51 g/mol
LogP2.16
Rot. Bonds11

About 4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide

4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide (PubChem CID 144955127) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is 4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide.

Molecular Properties

Compound Name4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide
PubChem CID144955127
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Name4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide
SMILESCNC(=O)C(C)(C)CCOC(C)(CCCS)CCNC(C)=O
InChIInChI=1S/C16H32N2O3S/c1-13(19)18-10-8-16(4,7-6-12-22)21-11-9-15(2,3)14(20)17-5/h22H,6-12H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyORDKNTOPSVVPNW-UHFFFAOYSA-N
XLogP2.16
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N,2,2-trimethylbutanamide
CID 90785811
N,2,2-trimethyl-6-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]oxyhexanamide
CID 154967982
N-[3-(3-hydroxy-3-methylbutoxy)-3-methylbutyl]acetamide
CID 142467765
5-(2,2-dimethylpropanoylamino)-N,2,2-trimethylpentanamide
CID 134364568
N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide
CID 163827421
N-[3-[3-(2-aminoethoxy)-3-methylbutoxy]-3-methylbutyl]acetamide
CID 122606411
N,2,2-trimethylhexanamide
CID 87705334
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]acetamide
CID 54494115
5-methyl-5-[3-methyl-3-(methylamino)butoxy]nonan-2-one
CID 123202958
methanamine;N-[3-methyl-3-(3-methylbutoxy)butyl]acetamide
CID 156868708
N-[2-(3,3-dimethyl-4-oxopentoxy)-2-methylpropyl]acetamide
CID 147135875
4-ethoxy-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-ethyl-5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentanamide;4-hexyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;4-methyl-1,7-bis(sulfanyl)heptan-4-ol;4-methyl-4-(3-sulfanylpropoxy)heptane-1,7-dithiol;4-propyl-4-(3-sulfanylpropyl)heptane-1,7-dithiol;N-[5-sulfanyl-2,2-bis(3-sulfanylpropyl)pentyl]acetamide
CID 167617136

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide?
The IUPAC name of 4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide (CID 144955127) is 4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide.
What is the SMILES notation for 4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide?
The canonical SMILES for 4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide is CNC(=O)C(C)(C)CCOC(C)(CCCS)CCNC(C)=O.
What is the InChIKey of 4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide?
The InChIKey is ORDKNTOPSVVPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-13(19)18-10-8-16(4,7-6-12-22)21-11-9-15(2,3)14(20)17-5/h22H,6-12H2,1-5H3,(H,17,20)(H,18,19).
What are the key properties of 4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide?
4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide has a molecular weight of 332.51 g/mol, XLogP of 2.16, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetamido-3-methyl-6-sulfanylhexan-3-yl)oxy-N,2,2-trimethylbutanamide is sourced from PubChem (CID 144955127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).