methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate

C12H15NO3 — CID 11368070

IUPACmethyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate
SMILES[2H][C@H](c1ccccc1)[C@]([2H])(NC(C)=O)C(=O)OC
InChIInChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m0/s1/i8D,11D/t8-,11+/m1
InChIKeyIKGHIFGXPVLPFD-PDMUGLPMSA-N
MW223.27 g/mol
LogP0.91
Rot. Bonds4

About methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate

methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate (PubChem CID 11368070) has the molecular formula C12H15NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate
PubChem CID11368070
Molecular FormulaC12H15NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate
SMILES[2H][C@H](c1ccccc1)[C@]([2H])(NC(C)=O)C(=O)OC
InChIInChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m0/s1/i8D,11D/t8-,11+/m1
InChIKeyIKGHIFGXPVLPFD-PDMUGLPMSA-N
XLogP0.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methyl 2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate;methyl (2R,3S)-2-acetamido-2,3-dideuterio-3-(3-hydroxyphenyl)propanoate
CID 159179018
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl 2-acetamido-3-oxo-5-phenylpentanoate
CID 19019941
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
(3-deuterio-2-hydroxy-3-phenylpropyl) acetate
CID 46930895
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
(2R,3R)-2-amino-2,3-dideuterio-3-phenylpropanoic acid
CID 135899988
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate (CID 11368070) is methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate is [2H][C@H](c1ccccc1)[C@]([2H])(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate?
The InChIKey is IKGHIFGXPVLPFD-PDMUGLPMSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m0/s1/i8D,11D/t8-,11+/m1.
What are the key properties of methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate?
methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate has a molecular weight of 223.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate is sourced from PubChem (CID 11368070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).