pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate

C10H13N3O3 — CID 69135337

IUPACpyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate
SMILESC[C@](N)(C(N)=O)C(=O)OCc1cccnc1
InChIInChI=1S/C10H13N3O3/c1-10(12,8(11)14)9(15)16-6-7-3-2-4-13-5-7/h2-5H,6,12H2,1H3,(H2,11,14)/t10-/m0/s1
InChIKeyXCXQVXTUUIOXBP-JTQLQIEISA-N
MW223.23 g/mol
LogP-0.67
Rot. Bonds4

About pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate

pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate (PubChem CID 69135337) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate
PubChem CID69135337
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Namepyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate
SMILESC[C@](N)(C(N)=O)C(=O)OCc1cccnc1
InChIInChI=1S/C10H13N3O3/c1-10(12,8(11)14)9(15)16-6-7-3-2-4-13-5-7/h2-5H,6,12H2,1H3,(H2,11,14)/t10-/m0/s1
InChIKeyXCXQVXTUUIOXBP-JTQLQIEISA-N
XLogP-0.67
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate 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

pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676
2-methoxy-2-(pyridin-3-ylmethoxy)propanamide
CID 57156045
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one
CID 129255792
pyridin-3-ylmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 21489285
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
2-methyl-2,3-dipyridin-3-ylpropanamide
CID 126521442
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314
tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 67405744
2-methyl-1-(pyridin-3-ylmethoxy)butan-2-amine
CID 64572514
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate?
The IUPAC name of pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate (CID 69135337) is pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate.
What is the SMILES notation for pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate?
The canonical SMILES for pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate is C[C@](N)(C(N)=O)C(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate?
The InChIKey is XCXQVXTUUIOXBP-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13N3O3/c1-10(12,8(11)14)9(15)16-6-7-3-2-4-13-5-7/h2-5H,6,12H2,1H3,(H2,11,14)/t10-/m0/s1.
What are the key properties of pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate?
pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate has a molecular weight of 223.23 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate is sourced from PubChem (CID 69135337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).