3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride

C11H14ClNO4 — CID 14861668

IUPAC3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
SMILESCOC(=O)C(N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C11H13NO4.ClH/c1-15-10(13)9(12)11(14)16-7-8-5-3-2-4-6-8;/h2-6,9H,7,12H2,1H3;1H
InChIKeyGVAWHHRABAGMJQ-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.65
Rot. Bonds4

About 3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride

3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride (PubChem CID 14861668) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
PubChem CID14861668
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
SMILESCOC(=O)C(N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C11H13NO4.ClH/c1-15-10(13)9(12)11(14)16-7-8-5-3-2-4-6-8;/h2-6,9H,7,12H2,1H3;1H
InChIKeyGVAWHHRABAGMJQ-UHFFFAOYSA-N
XLogP0.65
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-aminopropanoate
CID 726858
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
3-O-benzyl 1-O-(2-ethylbutanoylamino) 2-aminopropanedioate
CID 54343929
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
CID 125498068
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 2-amino-2-hydroxyacetate
CID 123342440
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride?
The IUPAC name of 3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride (CID 14861668) is 3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride?
The canonical SMILES for 3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride is COC(=O)C(N)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of 3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride?
The InChIKey is GVAWHHRABAGMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.ClH/c1-15-10(13)9(12)11(14)16-7-8-5-3-2-4-6-8;/h2-6,9H,7,12H2,1H3;1H.
What are the key properties of 3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride?
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride has a molecular weight of 259.69 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride is sourced from PubChem (CID 14861668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).