benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate

C12H16N2O4 — CID 123745058

IUPACbenzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate
SMILESCOC(N)C(C(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O4/c1-17-11(14)9(10(13)15)12(16)18-7-8-5-3-2-4-6-8/h2-6,9,11H,7,14H2,1H3,(H2,13,15)
InChIKeyWKZGACGCFPZFHE-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.24
Rot. Bonds6

About benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate

benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate (PubChem CID 123745058) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate
PubChem CID123745058
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namebenzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate
SMILESCOC(N)C(C(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O4/c1-17-11(14)9(10(13)15)12(16)18-7-8-5-3-2-4-6-8/h2-6,9,11H,7,14H2,1H3,(H2,13,15)
InChIKeyWKZGACGCFPZFHE-UHFFFAOYSA-N
XLogP-0.24
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 3-amino-2-[amino(methoxy)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

benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274
benzyl (2S)-2-aminopropanoate
CID 726858
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
benzyl 2-amino-4-methoxybutanoate
CID 62479875
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl 2,3-diaminopropanoate
CID 19891176

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate?
The IUPAC name of benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate (CID 123745058) is benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate.
What is the SMILES notation for benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate?
The canonical SMILES for benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate is COC(N)C(C(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate?
The InChIKey is WKZGACGCFPZFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-11(14)9(10(13)15)12(16)18-7-8-5-3-2-4-6-8/h2-6,9,11H,7,14H2,1H3,(H2,13,15).
What are the key properties of benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate?
benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate has a molecular weight of 252.27 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-2-[amino(methoxy)methyl]-3-oxopropanoate is sourced from PubChem (CID 123745058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).