[5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate

C21H23NO5 — CID 10737819

IUPAC[5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc([C@@H](NC(C)=O)[C@@H](C)C(=O)c2ccccc2)cc1OC(C)=O
InChIInChI=1S/C21H23NO5/c1-13(21(25)16-8-6-5-7-9-16)20(22-14(2)23)17-10-11-18(26-4)19(12-17)27-15(3)24/h5-13,20H,1-4H3,(H,22,23)/t13-,20+/m1/s1
InChIKeyCMRFOAMVMSUZNH-XCLFUZPHSA-N
MW369.42 g/mol
LogP3.32
Rot. Bonds7

About [5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate

[5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate (PubChem CID 10737819) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate
PubChem CID10737819
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc([C@@H](NC(C)=O)[C@@H](C)C(=O)c2ccccc2)cc1OC(C)=O
InChIInChI=1S/C21H23NO5/c1-13(21(25)16-8-6-5-7-9-16)20(22-14(2)23)17-10-11-18(26-4)19(12-17)27-15(3)24/h5-13,20H,1-4H3,(H,22,23)/t13-,20+/m1/s1
InChIKeyCMRFOAMVMSUZNH-XCLFUZPHSA-N
XLogP3.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate
CID 98082679
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609
methyl 2-[(1S,2S)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]benzoate
CID 11067747
2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid
CID 14050771
(2-methoxyphenyl) N-propan-2-ylcarbamate
CID 2802349
3-amino-2-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 174884025
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122
[4-(2-hydroxypropanoyl)-2-methoxyphenyl] acetate
CID 54123308
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068

Frequently Asked Questions

What is the IUPAC name of [5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate (CID 10737819) is [5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate is COc1ccc([C@@H](NC(C)=O)[C@@H](C)C(=O)c2ccccc2)cc1OC(C)=O.
What is the InChIKey of [5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate?
The InChIKey is CMRFOAMVMSUZNH-XCLFUZPHSA-N. The full InChI is InChI=1S/C21H23NO5/c1-13(21(25)16-8-6-5-7-9-16)20(22-14(2)23)17-10-11-18(26-4)19(12-17)27-15(3)24/h5-13,20H,1-4H3,(H,22,23)/t13-,20+/m1/s1.
What are the key properties of [5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate?
[5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate has a molecular weight of 369.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 10737819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).