(3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate

C19H21NO3 — CID 9097293

IUPAC(3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)Oc1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C19H21NO3/c1-13-9-10-17(11-14(13)2)23-19(22)12-18(20-15(3)21)16-7-5-4-6-8-16/h4-11,18H,12H2,1-3H3,(H,20,21)/t18-/m0/s1
InChIKeyVQLUVJPQVOCRHZ-SFHVURJKSA-N
MW311.38 g/mol
LogP3.48
Rot. Bonds5

About (3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate

(3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate (PubChem CID 9097293) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate
PubChem CID9097293
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)Oc1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C19H21NO3/c1-13-9-10-17(11-14(13)2)23-19(22)12-18(20-15(3)21)16-7-5-4-6-8-16/h4-11,18H,12H2,1-3H3,(H,20,21)/t18-/m0/s1
InChIKeyVQLUVJPQVOCRHZ-SFHVURJKSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-methylphenyl) 3-acetamido-3-phenylpropanoate
CID 24671734
(4-nitrophenyl) 3-acetamido-3-phenylpropanoate
CID 14826599
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 5039727
(3R)-3-acetamido-N-(3,4-dimethylphenyl)-3-phenylpropanamide
CID 8743897
benzhydryl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378852
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
(2,3,6-trimethylphenyl) 3-acetamido-3-(4-methylphenyl)propanoate
CID 24593104
N-(3-methyl-1-phenylbut-3-enyl)acetamide
CID 69439748
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
(6,7-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132701
2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 86906524

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate?
The IUPAC name of (3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate (CID 9097293) is (3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for (3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for (3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](CC(=O)Oc1ccc(C)c(C)c1)c1ccccc1.
What is the InChIKey of (3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate?
The InChIKey is VQLUVJPQVOCRHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-9-10-17(11-14(13)2)23-19(22)12-18(20-15(3)21)16-7-5-4-6-8-16/h4-11,18H,12H2,1-3H3,(H,20,21)/t18-/m0/s1.
What are the key properties of (3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate?
(3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate has a molecular weight of 311.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 9097293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).