2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid

C15H21NO3 — CID 60657023

IUPAC2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(CC(=O)NC(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C15H21NO3/c1-9(2)14(15(18)19)16-13(17)8-12-6-5-10(3)11(4)7-12/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyDWOPDQZVDXEQTQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.07
Rot. Bonds5

About 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 60657023) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID60657023
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(CC(=O)NC(C(=O)O)C(C)C)cc1C
InChIInChI=1S/C15H21NO3/c1-9(2)14(15(18)19)16-13(17)8-12-6-5-10(3)11(4)7-12/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyDWOPDQZVDXEQTQ-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoate
CID 18157841
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62553286
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 28934153
(2R)-3-methyl-2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
CID 119369042
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122068003
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
(2R)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoic acid
CID 119368756
3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 43238852
2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 23206113
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid (CID 60657023) is 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid is Cc1ccc(CC(=O)NC(C(=O)O)C(C)C)cc1C.
What is the InChIKey of 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is DWOPDQZVDXEQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9(2)14(15(18)19)16-13(17)8-12-6-5-10(3)11(4)7-12/h5-7,9,14H,8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 60657023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).