methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate

C15H21NO3 — CID 11507224

IUPACmethyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate
SMILESCCc1cccc(C)c1C[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C15H21NO3/c1-5-12-8-6-7-10(2)13(12)9-14(15(18)19-4)16-11(3)17/h6-8,14H,5,9H2,1-4H3,(H,16,17)/t14-/m0/s1
InChIKeyNITUIKJGDAWYRX-AWEZNQCLSA-N
MW263.34 g/mol
LogP1.78
Rot. Bonds5

About methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate

methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate (PubChem CID 11507224) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate
PubChem CID11507224
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate
SMILESCCc1cccc(C)c1C[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C15H21NO3/c1-5-12-8-6-7-10(2)13(12)9-14(15(18)19-4)16-11(3)17/h6-8,14H,5,9H2,1-4H3,(H,16,17)/t14-/m0/s1
InChIKeyNITUIKJGDAWYRX-AWEZNQCLSA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985
methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
CID 46237898
(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16737554
methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
methyl (2S)-2-acetamido-3-(4-acetyloxy-3-ethyl-2-methylphenyl)propanoate
CID 134878182
methyl 2-acetamido-3-(3-aminophenyl)propanoate
CID 10827767
methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
CID 23389365
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl 2-acetamido-3-(N,2-dimethylanilino)propanoate
CID 65473235
methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate
CID 107799403
methyl 2-acetamido-3-(2-propylanilino)propanoate
CID 103246193

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate (CID 11507224) is methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate is CCc1cccc(C)c1C[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate?
The InChIKey is NITUIKJGDAWYRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-12-8-6-7-10(2)13(12)9-14(15(18)19-4)16-11(3)17/h6-8,14H,5,9H2,1-4H3,(H,16,17)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate?
methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate has a molecular weight of 263.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate is sourced from PubChem (CID 11507224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).