(4S)-4-amino-4,6-dimethylheptan-3-one

C9H19NO — CID 138509881

IUPAC(4S)-4-amino-4,6-dimethylheptan-3-one
SMILESCCC(=O)[C@@](C)(N)CC(C)C
InChIInChI=1S/C9H19NO/c1-5-8(11)9(4,10)6-7(2)3/h7H,5-6,10H2,1-4H3/t9-/m0/s1
InChIKeyLPYRSTAEQSUCFD-VIFPVBQESA-N
MW157.26 g/mol
LogP1.73
Rot. Bonds4

About (4S)-4-amino-4,6-dimethylheptan-3-one

(4S)-4-amino-4,6-dimethylheptan-3-one (PubChem CID 138509881) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is (4S)-4-amino-4,6-dimethylheptan-3-one.

Molecular Properties

Compound Name(4S)-4-amino-4,6-dimethylheptan-3-one
PubChem CID138509881
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name(4S)-4-amino-4,6-dimethylheptan-3-one
SMILESCCC(=O)[C@@](C)(N)CC(C)C
InChIInChI=1S/C9H19NO/c1-5-8(11)9(4,10)6-7(2)3/h7H,5-6,10H2,1-4H3/t9-/m0/s1
InChIKeyLPYRSTAEQSUCFD-VIFPVBQESA-N
XLogP1.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-2,4-dimethylpentanamide
CID 14037824
4-amino-4-methyloctan-3-one
CID 158308473
4-amino-4-ethyl-2,2,6-trimethylheptan-3-one
CID 167343881
(2S)-2-amino-2-(deuteriomethyl)-4-methylpentanoic acid;hydrochloride
CID 172557407
2,4-dimethylpentan-2-yl 2-methylbutanoate
CID 121443885
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
(2S)-2-amino-2-(2-methylpropyl)-3-oxodecanoic acid
CID 140785640
4-amino-2,4-dimethylhexan-3-one
CID 116590206
2-amino-3-methyl-2-(2-methylpropyl)pentanoic acid
CID 19431547
2-amino-4-(dimethylamino)-2-methylpentanoic acid
CID 64725828
4-fluoro-4,7-dimethyloctan-3-one
CID 176990055
(2R)-2-amino-2-ethenyl-4-methylpentanoic acid
CID 10511127

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4,6-dimethylheptan-3-one?
The IUPAC name of (4S)-4-amino-4,6-dimethylheptan-3-one (CID 138509881) is (4S)-4-amino-4,6-dimethylheptan-3-one.
What is the SMILES notation for (4S)-4-amino-4,6-dimethylheptan-3-one?
The canonical SMILES for (4S)-4-amino-4,6-dimethylheptan-3-one is CCC(=O)[C@@](C)(N)CC(C)C.
What is the InChIKey of (4S)-4-amino-4,6-dimethylheptan-3-one?
The InChIKey is LPYRSTAEQSUCFD-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO/c1-5-8(11)9(4,10)6-7(2)3/h7H,5-6,10H2,1-4H3/t9-/m0/s1.
What are the key properties of (4S)-4-amino-4,6-dimethylheptan-3-one?
(4S)-4-amino-4,6-dimethylheptan-3-one has a molecular weight of 157.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4,6-dimethylheptan-3-one is sourced from PubChem (CID 138509881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).