methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate

C16H23NO3 — CID 18157841

IUPACmethyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cc1ccc(C)c(C)c1)C(C)C
InChIInChI=1S/C16H23NO3/c1-10(2)15(16(19)20-5)17-14(18)9-13-7-6-11(3)12(4)8-13/h6-8,10,15H,9H2,1-5H3,(H,17,18)/t15-/m0/s1
InChIKeyBBJJWEQRCPKXSP-HNNXBMFYSA-N
MW277.36 g/mol
LogP2.16
Rot. Bonds5

About methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate (PubChem CID 18157841) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
PubChem CID18157841
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cc1ccc(C)c(C)c1)C(C)C
InChIInChI=1S/C16H23NO3/c1-10(2)15(16(19)20-5)17-14(18)9-13-7-6-11(3)12(4)8-13/h6-8,10,15H,9H2,1-5H3,(H,17,18)/t15-/m0/s1
InChIKeyBBJJWEQRCPKXSP-HNNXBMFYSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 60657023
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 28632238
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate
CID 86977054
methyl 3-[[2-(3,4-dimethylphenyl)acetyl]amino]-2-hydroxypropanoate
CID 103957745
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573160
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62553286

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate (CID 18157841) is methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Cc1ccc(C)c(C)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate?
The InChIKey is BBJJWEQRCPKXSP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(2)15(16(19)20-5)17-14(18)9-13-7-6-11(3)12(4)8-13/h6-8,10,15H,9H2,1-5H3,(H,17,18)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate has a molecular weight of 277.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 18157841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).