2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide

C17H29NO2S — CID 46986938

IUPAC2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide
SMILESCSCC[C@@H](CO)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2S/c1-21-3-2-15(11-19)18-16(20)10-17-7-12-4-13(8-17)6-14(5-12)9-17/h12-15,19H,2-11H2,1H3,(H,18,20)/t12?,13?,14?,15-,17?/m0/s1
InChIKeyUAXDJRGKXGIKFV-RDVIWEACSA-N
MW311.49 g/mol
LogP2.82
Rot. Bonds7

About 2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide

2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide (PubChem CID 46986938) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide
PubChem CID46986938
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide
SMILESCSCC[C@@H](CO)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2S/c1-21-3-2-15(11-19)18-16(20)10-17-7-12-4-13(8-17)6-14(5-12)9-17/h12-15,19H,2-11H2,1H3,(H,18,20)/t12?,13?,14?,15-,17?/m0/s1
InChIKeyUAXDJRGKXGIKFV-RDVIWEACSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide (CID 46986938) is 2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide is CSCC[C@@H](CO)NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide?
The InChIKey is UAXDJRGKXGIKFV-RDVIWEACSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-21-3-2-15(11-19)18-16(20)10-17-7-12-4-13(8-17)6-14(5-12)9-17/h12-15,19H,2-11H2,1H3,(H,18,20)/t12?,13?,14?,15-,17?/m0/s1.
What are the key properties of 2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide?
2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide has a molecular weight of 311.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide is sourced from PubChem (CID 46986938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).