methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate

C13H17NO4 — CID 3841586

IUPACmethyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(NC(C)=O)C(O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(15)14-13(2,12(17)18-3)11(16)10-7-5-4-6-8-10/h4-8,11,16H,1-3H3,(H,14,15)
InChIKeyQOXXXKPWPQPWLH-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.79
Rot. Bonds4

About methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate

methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate (PubChem CID 3841586) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
PubChem CID3841586
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(NC(C)=O)C(O)c1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(15)14-13(2,12(17)18-3)11(16)10-7-5-4-6-8-10/h4-8,11,16H,1-3H3,(H,14,15)
InChIKeyQOXXXKPWPQPWLH-UHFFFAOYSA-N
XLogP0.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate
CID 40521530
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
3-hydroxy-2-methyl-2-(methylamino)-3-phenylpropanoic acid
CID 555334
methyl 2-ethyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 10561798
(2S,3R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 22874185
(2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 67719193
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl 2,3-dimethyl-2-(phenoxycarbonylamino)butanoate
CID 174910098
3,4-dihydroxy-3-methyl-4-phenylbutan-2-one
CID 15758929
1-methoxy-2-methylbenzene;methyl 2-acetamido-2,3-dimethylpentanoate
CID 174335158
methyl 2-methyl-2-(1-phenylethyl)but-3-enoate
CID 174886217
(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate (CID 3841586) is methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate is COC(=O)C(C)(NC(C)=O)C(O)c1ccccc1.
What is the InChIKey of methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate?
The InChIKey is QOXXXKPWPQPWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(15)14-13(2,12(17)18-3)11(16)10-7-5-4-6-8-10/h4-8,11,16H,1-3H3,(H,14,15).
What are the key properties of methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate?
methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate has a molecular weight of 251.28 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 3841586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).