2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene

C17H27NO4 — CID 174334450

IUPAC2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene
SMILESCCCC(C)(NC(C)=O)C(=O)O.COc1c(C)cccc1C
InChIInChI=1S/C9H12O.C8H15NO3/c1-7-5-4-6-8(2)9(7)10-3;1-4-5-8(3,7(11)12)9-6(2)10/h4-6H,1-3H3;4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyRUNJWVJRICAGNZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.08
Rot. Bonds5

About 2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene

2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene (PubChem CID 174334450) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene
PubChem CID174334450
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene
SMILESCCCC(C)(NC(C)=O)C(=O)O.COc1c(C)cccc1C
InChIInChI=1S/C9H12O.C8H15NO3/c1-7-5-4-6-8(2)9(7)10-3;1-4-5-8(3,7(11)12)9-6(2)10/h4-6H,1-3H3;4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyRUNJWVJRICAGNZ-UHFFFAOYSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-1,3-dimethylbenzene;methyl 2-acetamido-2,3-dimethylpentanoate
CID 174336215
2-[[2-(2-methoxyphenyl)acetyl]amino]-2-methylpentanoic acid
CID 43618494
1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate
CID 174325893
2-[(3,5-dichloro-4-methoxybenzoyl)amino]-2-methylpentanoic acid
CID 43619029
2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene
CID 67885235
methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate
CID 47350798
2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 120686259
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
2-anilino-2-methylpentanoic acid
CID 60992039
2-methyl-2-[2-(4-methylphenoxy)propanoylamino]pentanoic acid
CID 43618755
2-methyl-2-[(3-methylphenyl)methylamino]pentanoic acid
CID 43619529
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene (CID 174334450) is 2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene is CCCC(C)(NC(C)=O)C(=O)O.COc1c(C)cccc1C.
What is the InChIKey of 2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene?
The InChIKey is RUNJWVJRICAGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C8H15NO3/c1-7-5-4-6-8(2)9(7)10-3;1-4-5-8(3,7(11)12)9-6(2)10/h4-6H,1-3H3;4-5H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene?
2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene has a molecular weight of 309.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 174334450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).