(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate

C20H23NO3 — CID 10404051

IUPAC(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cc(C)cc(C)c1
InChIInChI=1S/C20H23NO3/c1-14-9-15(2)11-18(10-14)13-24-20(23)19(21-16(3)22)12-17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,21,22)/t19-/m0/s1
InChIKeyWCYPZYJDSHNYJO-IBGZPJMESA-N
MW325.41 g/mol
LogP3.09
Rot. Bonds6

About (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate

(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate (PubChem CID 10404051) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate
PubChem CID10404051
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cc(C)cc(C)c1
InChIInChI=1S/C20H23NO3/c1-14-9-15(2)11-18(10-14)13-24-20(23)19(21-16(3)22)12-17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,21,22)/t19-/m0/s1
InChIKeyWCYPZYJDSHNYJO-IBGZPJMESA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate?
The IUPAC name of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate (CID 10404051) is (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate?
The canonical SMILES for (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cc(C)cc(C)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate?
The InChIKey is WCYPZYJDSHNYJO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-9-15(2)11-18(10-14)13-24-20(23)19(21-16(3)22)12-17-7-5-4-6-8-17/h4-11,19H,12-13H2,1-3H3,(H,21,22)/t19-/m0/s1.
What are the key properties of (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate?
(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate has a molecular weight of 325.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-phenylpropanoate is sourced from PubChem (CID 10404051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).