methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate

C12H17NO3 — CID 121010319

IUPACmethyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)N(C)Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-13(11(9-14)12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-/m1/s1
InChIKeyIAEYTLAMYSGRJG-LLVKDONJSA-N
MW223.27 g/mol
LogP0.65
Rot. Bonds5

About methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate

methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate (PubChem CID 121010319) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
PubChem CID121010319
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)N(C)Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-13(11(9-14)12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-/m1/s1
InChIKeyIAEYTLAMYSGRJG-LLVKDONJSA-N
XLogP0.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl(methyl)amino]-3-hydroxypropanamide
CID 14621674
methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
CID 51340336
methyl 2-[benzyl(methyl)amino]-3-formyloxypropanoate
CID 146267206
methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate
CID 71268170
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
methyl (2S)-3-(dibenzylamino)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 102185593
(2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate
CID 160597698
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate (CID 121010319) is methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)N(C)Cc1ccccc1.
What is the InChIKey of methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate?
The InChIKey is IAEYTLAMYSGRJG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13(11(9-14)12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate?
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate has a molecular weight of 223.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 121010319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).