methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate

C20H21NO4 — CID 11067747

IUPACmethyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](NC(C)=O)[C@H](C)C(=O)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-13(19(23)15-9-5-4-6-10-15)18(21-14(2)22)16-11-7-8-12-17(16)20(24)25-3/h4-13,18H,1-3H3,(H,21,22)/t13-,18-/m0/s1
InChIKeyWIEALCCBZYYBJM-UGSOOPFHSA-N
MW339.39 g/mol
LogP3.17
Rot. Bonds6

About methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate

methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate (PubChem CID 11067747) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate
PubChem CID11067747
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](NC(C)=O)[C@H](C)C(=O)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-13(19(23)15-9-5-4-6-10-15)18(21-14(2)22)16-11-7-8-12-17(16)20(24)25-3/h4-13,18H,1-3H3,(H,21,22)/t13-,18-/m0/s1
InChIKeyWIEALCCBZYYBJM-UGSOOPFHSA-N
XLogP3.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate
CID 10737819
N-(1-dimethoxyphosphoryl-2-oxo-2-phenylethyl)acetamide
CID 102237286
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416
2-(2-methoxycarbonylphenoxy)propanoic acid
CID 117053908
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 104845056
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]acetamide
CID 11221694
(2S)-2-acetamido-3-oxo-3-phenylpropanoic acid
CID 70562426
N-[(1S)-1-chloro-2-oxo-2-phenylethyl]acetamide
CID 93494428

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate?
The IUPAC name of methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate (CID 11067747) is methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate.
What is the SMILES notation for methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate?
The canonical SMILES for methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate is COC(=O)c1ccccc1[C@@H](NC(C)=O)[C@H](C)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate?
The InChIKey is WIEALCCBZYYBJM-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(19(23)15-9-5-4-6-10-15)18(21-14(2)22)16-11-7-8-12-17(16)20(24)25-3/h4-13,18H,1-3H3,(H,21,22)/t13-,18-/m0/s1.
What are the key properties of methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate?
methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate is sourced from PubChem (CID 11067747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).