(4S)-4-amino-2,2,7,7-tetramethyloctan-3-one

C12H25NO — CID 167383271

IUPAC(4S)-4-amino-2,2,7,7-tetramethyloctan-3-one
SMILESCC(C)(C)CC[C@H](N)C(=O)C(C)(C)C
InChIInChI=1S/C12H25NO/c1-11(2,3)8-7-9(13)10(14)12(4,5)6/h9H,7-8,13H2,1-6H3/t9-/m0/s1
InChIKeyUISOQFHLEHALID-VIFPVBQESA-N
MW199.34 g/mol
LogP2.76
Rot. Bonds3

About (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one

(4S)-4-amino-2,2,7,7-tetramethyloctan-3-one (PubChem CID 167383271) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one.

Molecular Properties

Compound Name(4S)-4-amino-2,2,7,7-tetramethyloctan-3-one
PubChem CID167383271
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(4S)-4-amino-2,2,7,7-tetramethyloctan-3-one
SMILESCC(C)(C)CC[C@H](N)C(=O)C(C)(C)C
InChIInChI=1S/C12H25NO/c1-11(2,3)8-7-9(13)10(14)12(4,5)6/h9H,7-8,13H2,1-6H3/t9-/m0/s1
InChIKeyUISOQFHLEHALID-VIFPVBQESA-N
XLogP2.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2,2-dimethylheptan-3-one
CID 116554671
(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane
CID 158948664
(3-amino-5,5-dimethyl-4-oxohexyl)-methylphosphinic acid
CID 155787758
(4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen
CID 177241681
4-amino-2,2-dimethyl-6-(1-methylcyclopropyl)hexan-3-one;ethane
CID 142239702
(4R)-4,9-diamino-2,2-dimethyldec-9-en-3-one
CID 163441326
4-amino-2,2-dimethyl-6-(1-methylcyclopentyl)hexan-3-one
CID 142239634
1-amino-4,4-dimethylpentan-1-ol
CID 88636806
(4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one
CID 153306668
(4R,5S)-4-hydroxy-5-(hydroxymethyl)-2,2,8,8-tetramethylnonan-3-one
CID 153298942
4-amino-2,2,6-trimethylnonan-3-one;ethane
CID 142239507
(4R)-4-hydroxy-2,2,5,5,8,8-hexamethylnonan-3-one
CID 153306790

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one?
The IUPAC name of (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one (CID 167383271) is (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one.
What is the SMILES notation for (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one?
The canonical SMILES for (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one is CC(C)(C)CC[C@H](N)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one?
The InChIKey is UISOQFHLEHALID-VIFPVBQESA-N. The full InChI is InChI=1S/C12H25NO/c1-11(2,3)8-7-9(13)10(14)12(4,5)6/h9H,7-8,13H2,1-6H3/t9-/m0/s1.
What are the key properties of (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one?
(4S)-4-amino-2,2,7,7-tetramethyloctan-3-one has a molecular weight of 199.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2,2,7,7-tetramethyloctan-3-one is sourced from PubChem (CID 167383271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).