(4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen

C12H29NO — CID 177194382

IUPAC(4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen
SMILESCC.CC(C)(C)C(=O)[C@@H](N)C(C)(C)C.[H][H]
InChIInChI=1S/C10H21NO.C2H6.H2/c1-9(2,3)7(11)8(12)10(4,5)6;1-2;/h7H,11H2,1-6H3;1-2H3;1H/t7-;;/m1../s1
InChIKeyIMUMYZDHINMHAI-XCUBXKJBSA-N
MW203.37 g/mol
LogP3.25
Rot. Bonds1

About (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen

(4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen (PubChem CID 177194382) has the molecular formula C12H29NO and a molecular weight of 203.37 g/mol. Its IUPAC name is (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name(4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen
PubChem CID177194382
Molecular FormulaC12H29NO
Molecular Weight203.37 g/mol
Exact Mass203.22
IUPAC Name(4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen
SMILESCC.CC(C)(C)C(=O)[C@@H](N)C(C)(C)C.[H][H]
InChIInChI=1S/C10H21NO.C2H6.H2/c1-9(2,3)7(11)8(12)10(4,5)6;1-2;/h7H,11H2,1-6H3;1-2H3;1H/t7-;;/m1../s1
InChIKeyIMUMYZDHINMHAI-XCUBXKJBSA-N
XLogP3.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen 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

(4R)-4-amino-5-hydroxy-2,2,5-trimethylhexan-3-one
CID 88908613
(4S)-4-amino-2,2-dimethyloctan-3-one;ethane;molecular hydrogen
CID 177241681
2-amino-3,3-dimethylbutanethioic S-acid
CID 141177155
(2S)-2-amino-N-hydroxy-3,3-dimethylbutanamide
CID 63992597
(4S)-4-amino-5,5-dimethylhexan-3-one
CID 58054153
lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate
CID 102304336
2-amino-N,3,3-trimethylbutanamide;hydrochloride
CID 22129480
2-amino-N,3,3-trimethylbutanehydrazide
CID 116848874
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
4-chloro-2,2,5,5-tetramethylhexan-3-one
CID 11183114
(4S)-4-amino-6,6-dimethyl-5-oxoheptanoic acid;sulfane
CID 158948664
trimethylsilyl 2-amino-3,3-dimethylbutanoate
CID 90102815

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen?
The IUPAC name of (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen (CID 177194382) is (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen.
What is the SMILES notation for (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen?
The canonical SMILES for (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen is CC.CC(C)(C)C(=O)[C@@H](N)C(C)(C)C.[H][H].
What is the InChIKey of (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen?
The InChIKey is IMUMYZDHINMHAI-XCUBXKJBSA-N. The full InChI is InChI=1S/C10H21NO.C2H6.H2/c1-9(2,3)7(11)8(12)10(4,5)6;1-2;/h7H,11H2,1-6H3;1-2H3;1H/t7-;;/m1../s1.
What are the key properties of (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen?
(4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen has a molecular weight of 203.37 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen is sourced from PubChem (CID 177194382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).