methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride

C9H18ClNO3 — CID 105481491

IUPACmethyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
SMILESCOC(=O)C(N)CC(=O)C(C)(C)C.Cl
InChIInChI=1S/C9H17NO3.ClH/c1-9(2,3)7(11)5-6(10)8(12)13-4;/h6H,5,10H2,1-4H3;1H
InChIKeyWSWRECZYDRXHKL-UHFFFAOYSA-N
MW223.70 g/mol
LogP0.91
Rot. Bonds3

About methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride

methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride (PubChem CID 105481491) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
PubChem CID105481491
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Namemethyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
SMILESCOC(=O)C(N)CC(=O)C(C)(C)C.Cl
InChIInChI=1S/C9H17NO3.ClH/c1-9(2,3)7(11)5-6(10)8(12)13-4;/h6H,5,10H2,1-4H3;1H
InChIKeyWSWRECZYDRXHKL-UHFFFAOYSA-N
XLogP0.91
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride 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

methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (2S)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate;hydrochloride
CID 44717556
methyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 59345805
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
methyl (2S)-2-amino-3-chloropropanoate;hydrochloride
CID 13050342
methyl (2S)-2-amino-3-(trideuteriomethoxy)propanoate
CID 170585123
methyl (2R)-2-amino-5,5,5-trifluoro-4-methylpentanoate;hydrochloride
CID 170911098

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride?
The IUPAC name of methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride (CID 105481491) is methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride is COC(=O)C(N)CC(=O)C(C)(C)C.Cl.
What is the InChIKey of methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride?
The InChIKey is WSWRECZYDRXHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.ClH/c1-9(2,3)7(11)5-6(10)8(12)13-4;/h6H,5,10H2,1-4H3;1H.
What are the key properties of methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride?
methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride has a molecular weight of 223.70 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride is sourced from PubChem (CID 105481491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).