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

C13H17NO3 — CID 101468384

IUPACmethyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(13(16)17-3)12(14-10(2)15)11-7-5-4-6-8-11/h4-9,12H,1-3H3,(H,14,15)/t9-,12+/m0/s1
InChIKeySGPUEXFPCJUZME-JOYOIKCWSA-N
MW235.28 g/mol
LogP1.67
Rot. Bonds4

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

methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate (PubChem CID 101468384) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
PubChem CID101468384
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@@H](C)[C@@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-9(13(16)17-3)12(14-10(2)15)11-7-5-4-6-8-11/h4-9,12H,1-3H3,(H,14,15)/t9-,12+/m0/s1
InChIKeySGPUEXFPCJUZME-JOYOIKCWSA-N
XLogP1.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 119818557
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate
CID 10956433
N-[(1S)-2,2-difluoro-1-phenylethyl]acetamide
CID 129415662
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 2-methyl-3-phenyl-3-(piperidine-4-carbonylamino)propanoate
CID 119343555
N-[2,2-bis(3-methoxyphenyl)-1-phenylethyl]acetamide
CID 11349353
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate (CID 101468384) is methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate is COC(=O)[C@@H](C)[C@@H](NC(C)=O)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate?
The InChIKey is SGPUEXFPCJUZME-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(13(16)17-3)12(14-10(2)15)11-7-5-4-6-8-11/h4-9,12H,1-3H3,(H,14,15)/t9-,12+/m0/s1.
What are the key properties of methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate?
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate has a molecular weight of 235.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 101468384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).