benzyl 2-amino-4-methoxybutanoate

C12H17NO3 — CID 62479875

IUPACbenzyl 2-amino-4-methoxybutanoate
SMILESCOCCC(N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO3/c1-15-8-7-11(13)12(14)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3
InChIKeyXQORIHKNXGVEEY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.09
Rot. Bonds6

About benzyl 2-amino-4-methoxybutanoate

benzyl 2-amino-4-methoxybutanoate (PubChem CID 62479875) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is benzyl 2-amino-4-methoxybutanoate.

Molecular Properties

Compound Namebenzyl 2-amino-4-methoxybutanoate
PubChem CID62479875
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namebenzyl 2-amino-4-methoxybutanoate
SMILESCOCCC(N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO3/c1-15-8-7-11(13)12(14)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3
InChIKeyXQORIHKNXGVEEY-UHFFFAOYSA-N
XLogP1.09
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
CID 65126822
benzyl 2-amino-4-phenoxybutanoate
CID 174617727
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl (2S)-2-amino-4-(difluoromethoxy)butanoate
CID 67991507
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
benzyl 2-amino-4-iodobutanoate
CID 141050594
benzyl 2-amino-4-bromobutanoate
CID 18467389
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-4-methoxybutanoate?
The IUPAC name of benzyl 2-amino-4-methoxybutanoate (CID 62479875) is benzyl 2-amino-4-methoxybutanoate.
What is the SMILES notation for benzyl 2-amino-4-methoxybutanoate?
The canonical SMILES for benzyl 2-amino-4-methoxybutanoate is COCCC(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-4-methoxybutanoate?
The InChIKey is XQORIHKNXGVEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-15-8-7-11(13)12(14)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3.
What are the key properties of benzyl 2-amino-4-methoxybutanoate?
benzyl 2-amino-4-methoxybutanoate has a molecular weight of 223.27 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-4-methoxybutanoate is sourced from PubChem (CID 62479875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).