(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate

C12H17NO4 — CID 107825319

IUPAC(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate
SMILESCOc1cccc(COC(=O)[C@H](N)CCO)c1
InChIInChI=1S/C12H17NO4/c1-16-10-4-2-3-9(7-10)8-17-12(15)11(13)5-6-14/h2-4,7,11,14H,5-6,8,13H2,1H3/t11-/m1/s1
InChIKeyNSVHCROCJNGYPP-LLVKDONJSA-N
MW239.27 g/mol
LogP0.45
Rot. Bonds6

About (3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate

(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate (PubChem CID 107825319) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate
PubChem CID107825319
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate
SMILESCOc1cccc(COC(=O)[C@H](N)CCO)c1
InChIInChI=1S/C12H17NO4/c1-16-10-4-2-3-9(7-10)8-17-12(15)11(13)5-6-14/h2-4,7,11,14H,5-6,8,13H2,1H3/t11-/m1/s1
InChIKeyNSVHCROCJNGYPP-LLVKDONJSA-N
XLogP0.45
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)methyl 2-amino-3-methoxypropanoate
CID 81084881
(3-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 61280030
(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
CID 61277798
(3-methoxyphenyl)methyl 2-amino-2-phenylacetate
CID 61277984
(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate
CID 107018262
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
N-(4-hydroxybutan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 81049875
(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
(3-methoxyphenyl)methyl 3-amino-2-phenylpropanoate
CID 62879024
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate?
The IUPAC name of (3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate (CID 107825319) is (3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate.
What is the SMILES notation for (3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate?
The canonical SMILES for (3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate is COc1cccc(COC(=O)[C@H](N)CCO)c1.
What is the InChIKey of (3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate?
The InChIKey is NSVHCROCJNGYPP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO4/c1-16-10-4-2-3-9(7-10)8-17-12(15)11(13)5-6-14/h2-4,7,11,14H,5-6,8,13H2,1H3/t11-/m1/s1.
What are the key properties of (3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate?
(3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate has a molecular weight of 239.27 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl (2R)-2-amino-4-hydroxybutanoate is sourced from PubChem (CID 107825319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).