methyl (2S)-2-amino-3-oxobutanoate

C5H9NO3 — CID 20728075

IUPACmethyl (2S)-2-amino-3-oxobutanoate
SMILESCOC(=O)[C@@H](N)C(C)=O
InChIInChI=1S/C5H9NO3/c1-3(7)4(6)5(8)9-2/h4H,6H2,1-2H3/t4-/m0/s1
InChIKeyJJJKPDCCZFMOJD-BYPYZUCNSA-N
MW131.13 g/mol
LogP-0.92
Rot. Bonds2

About methyl (2S)-2-amino-3-oxobutanoate

methyl (2S)-2-amino-3-oxobutanoate (PubChem CID 20728075) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-oxobutanoate
PubChem CID20728075
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Namemethyl (2S)-2-amino-3-oxobutanoate
SMILESCOC(=O)[C@@H](N)C(C)=O
InChIInChI=1S/C5H9NO3/c1-3(7)4(6)5(8)9-2/h4H,6H2,1-2H3/t4-/m0/s1
InChIKeyJJJKPDCCZFMOJD-BYPYZUCNSA-N
XLogP-0.92
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-amino-3-oxobutanoate (CID 20728075) is methyl (2S)-2-amino-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-amino-3-oxobutanoate is COC(=O)[C@@H](N)C(C)=O.
What is the InChIKey of methyl (2S)-2-amino-3-oxobutanoate?
The InChIKey is JJJKPDCCZFMOJD-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO3/c1-3(7)4(6)5(8)9-2/h4H,6H2,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-oxobutanoate?
methyl (2S)-2-amino-3-oxobutanoate has a molecular weight of 131.13 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-oxobutanoate is sourced from PubChem (CID 20728075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).