2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene

C17H27NO3 — CID 67885235

IUPAC2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene
SMILESCCC(CC)(NC(C)=O)C(=O)O.Cc1cccc(C)c1C
InChIInChI=1S/C9H12.C8H15NO3/c1-7-5-4-6-8(2)9(7)3;1-4-8(5-2,7(11)12)9-6(3)10/h4-6H,1-3H3;4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyNVAVJQAQWMJCHZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.38
Rot. Bonds4

About 2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene

2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene (PubChem CID 67885235) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene.

Molecular Properties

Compound Name2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene
PubChem CID67885235
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene
SMILESCCC(CC)(NC(C)=O)C(=O)O.Cc1cccc(C)c1C
InChIInChI=1S/C9H12.C8H15NO3/c1-7-5-4-6-8(2)9(7)3;1-4-8(5-2,7(11)12)9-6(3)10/h4-6H,1-3H3;4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyNVAVJQAQWMJCHZ-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-2-ethylbutanoic acid;1-methoxy-2,4-dimethylbenzene
CID 174324695
2-[(3-acetamidobenzoyl)amino]-2-ethylbutanoic acid
CID 79813329
2-ethyl-2-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 79815013
2-ethyl-2-[[2-(3-hydroxyphenyl)acetyl]amino]butanoic acid
CID 79806517
2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene
CID 174334450
2-acetamidoacetic acid;1,2,3-trimethylbenzene
CID 67885063
2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107601814
benzene;1,2,3-trimethylbenzene
CID 159605245
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2,3-dimethylbenzamide
CID 113346912
2-[[2-(2,6-dimethylphenyl)acetyl]amino]-2-methylbutanoic acid
CID 120686276
2-(2,6-dimethylanilino)-2-methylbutanoic acid
CID 70558960
2-[3-(2,3-dichlorophenyl)prop-2-enoylamino]-2-ethylbutanoic acid
CID 79813497

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene?
The IUPAC name of 2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene (CID 67885235) is 2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene.
What is the SMILES notation for 2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene?
The canonical SMILES for 2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene is CCC(CC)(NC(C)=O)C(=O)O.Cc1cccc(C)c1C.
What is the InChIKey of 2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene?
The InChIKey is NVAVJQAQWMJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H15NO3/c1-7-5-4-6-8(2)9(7)3;1-4-8(5-2,7(11)12)9-6(3)10/h4-6H,1-3H3;4-5H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene?
2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene has a molecular weight of 293.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene is sourced from PubChem (CID 67885235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).