methyl (3S)-4-amino-3-methyl-4-oxobutanoate

C6H11NO3 — CID 146955402

IUPACmethyl (3S)-4-amino-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@H](C)C(N)=O
InChIInChI=1S/C6H11NO3/c1-4(6(7)9)3-5(8)10-2/h4H,3H2,1-2H3,(H2,7,9)/t4-/m0/s1
InChIKeyAJNNDYGTNZDQRE-BYPYZUCNSA-N
MW145.16 g/mol
LogP-0.33
Rot. Bonds3

About methyl (3S)-4-amino-3-methyl-4-oxobutanoate

methyl (3S)-4-amino-3-methyl-4-oxobutanoate (PubChem CID 146955402) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is methyl (3S)-4-amino-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-amino-3-methyl-4-oxobutanoate
PubChem CID146955402
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namemethyl (3S)-4-amino-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@H](C)C(N)=O
InChIInChI=1S/C6H11NO3/c1-4(6(7)9)3-5(8)10-2/h4H,3H2,1-2H3,(H2,7,9)/t4-/m0/s1
InChIKeyAJNNDYGTNZDQRE-BYPYZUCNSA-N
XLogP-0.33
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-4-amino-3-methyl-4-oxobutanoate 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

(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3,4-dimethylpentanoate
CID 554058
ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate
CID 145095844
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
3-methoxy-2-methylpropanamide;hydrochloride
CID 88805694
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-amino-3-methyl-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-amino-3-methyl-4-oxobutanoate (CID 146955402) is methyl (3S)-4-amino-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-amino-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-amino-3-methyl-4-oxobutanoate is COC(=O)C[C@H](C)C(N)=O.
What is the InChIKey of methyl (3S)-4-amino-3-methyl-4-oxobutanoate?
The InChIKey is AJNNDYGTNZDQRE-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11NO3/c1-4(6(7)9)3-5(8)10-2/h4H,3H2,1-2H3,(H2,7,9)/t4-/m0/s1.
What are the key properties of methyl (3S)-4-amino-3-methyl-4-oxobutanoate?
methyl (3S)-4-amino-3-methyl-4-oxobutanoate has a molecular weight of 145.16 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-amino-3-methyl-4-oxobutanoate is sourced from PubChem (CID 146955402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).