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

C20H23NO3 — CID 162402186

IUPACmethyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@H](c1ccccc1)c1cc(C)cc(C)c1
InChIInChI=1S/C20H23NO3/c1-13-10-14(2)12-17(11-13)18(16-8-6-5-7-9-16)19(20(23)24-4)21-15(3)22/h5-12,18-19H,1-4H3,(H,21,22)/t18-,19+/m1/s1
InChIKeyLYOACAKKJCDWIS-MOPGFXCFSA-N
MW325.41 g/mol
LogP3.11
Rot. Bonds5

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

methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate (PubChem CID 162402186) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate
PubChem CID162402186
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@H](c1ccccc1)c1cc(C)cc(C)c1
InChIInChI=1S/C20H23NO3/c1-13-10-14(2)12-17(11-13)18(16-8-6-5-7-9-16)19(20(23)24-4)21-15(3)22/h5-12,18-19H,1-4H3,(H,21,22)/t18-,19+/m1/s1
InChIKeyLYOACAKKJCDWIS-MOPGFXCFSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Nateglinide
CID 5311309
N-Acetyl-L-phenylalanine
CID 74839
L-Phenylalanyl-L-phenylalanine
CID 6993090
Afalanine
CID 2000
Sch 32615
CID 5486715
Leu-phe
CID 6992310
Val-Phe
CID 6993120
Phenylacetyl-L-phenylalanine
CID 47579
ent-Nateglinide
CID 60026
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-oleoyl phenylalanine
CID 52922059

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate (CID 162402186) is methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate is COC(=O)[C@@H](NC(C)=O)[C@H](c1ccccc1)c1cc(C)cc(C)c1.
What is the InChIKey of methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate?
The InChIKey is LYOACAKKJCDWIS-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13-10-14(2)12-17(11-13)18(16-8-6-5-7-9-16)19(20(23)24-4)21-15(3)22/h5-12,18-19H,1-4H3,(H,21,22)/t18-,19+/m1/s1.
What are the key properties of methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate?
methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate has a molecular weight of 325.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate is sourced from PubChem (CID 162402186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).