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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Related Compounds

2-(1-adamantyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79030779
2-(1-adamantyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 46997008
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-hydroxypropanoic acid
CID 51885575
(1-hydroxy-4-methylsulfanylbutan-2-yl)carbamic acid
CID 89486760
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
CID 51885616
2-amino-N-(1-methylsulfanylpentan-3-yl)acetamide
CID 58388308
N-[(2S)-butan-2-yl]-2-[3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-1-adamantyl]acetamide
CID 7740968
2-[[2-(1-adamantyl)acetyl]amino]pentanedioic acid
CID 75257795
(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 7128712
(2R)-2-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]propanoic acid
CID 119369903
2-(1-adamantyl)-N-oxidoacetamide
CID 2050150

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).