methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate

C13H25NO3 — CID 86977052

IUPACmethyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H25NO3/c1-7-9(2)11(12(16)17-6)14-10(15)8-13(3,4)5/h9,11H,7-8H2,1-6H3,(H,14,15)
InChIKeyNJRZHKRYZADWRM-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate

methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate (PubChem CID 86977052) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
PubChem CID86977052
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H25NO3/c1-7-9(2)11(12(16)17-6)14-10(15)8-13(3,4)5/h9,11H,7-8H2,1-6H3,(H,14,15)
InChIKeyNJRZHKRYZADWRM-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302746
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
(2S,3S)-2-[[2-(3,3-dimethylbutanoylamino)acetyl]amino]-3-methylpentanoic acid
CID 119194294
methyl (2S,3S)-2-[(4-amino-3-methoxybutanoyl)amino]-3-methylpentanoate
CID 120590169
methyl 2-[(2-amino-2-methylpentanoyl)amino]-3-methylpentanoate
CID 54928348
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoate
CID 60851923
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
methyl (2S,3S)-2-(3-cyanopropanoylamino)-3-methylpentanoate
CID 100927698
3,3-dimethyl-N-[(3R)-2-methyl-4-oxopentan-3-yl]butanamide
CID 142180452
methyl (2S,3S)-2-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]-3-methylpentanoate
CID 94234133

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate?
The IUPAC name of methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate (CID 86977052) is methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate.
What is the SMILES notation for methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate?
The canonical SMILES for methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate is CCC(C)C(NC(=O)CC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate?
The InChIKey is NJRZHKRYZADWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-9(2)11(12(16)17-6)14-10(15)8-13(3,4)5/h9,11H,7-8H2,1-6H3,(H,14,15).
What are the key properties of methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate?
methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate has a molecular weight of 243.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethylbutanoylamino)-3-methylpentanoate is sourced from PubChem (CID 86977052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).