methyl 2-[acetyl(methyl)amino]-3-methylbutanoate

C9H17NO3 — CID 11019600

IUPACmethyl 2-[acetyl(methyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(C)C(C)=O
InChIInChI=1S/C9H17NO3/c1-6(2)8(9(12)13-5)10(4)7(3)11/h6,8H,1-5H3
InChIKeyLVOIMSBCGDUZQL-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.66
Rot. Bonds3

About methyl 2-[acetyl(methyl)amino]-3-methylbutanoate

methyl 2-[acetyl(methyl)amino]-3-methylbutanoate (PubChem CID 11019600) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-[acetyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(methyl)amino]-3-methylbutanoate
PubChem CID11019600
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-[acetyl(methyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(C)C(C)=O
InChIInChI=1S/C9H17NO3/c1-6(2)8(9(12)13-5)10(4)7(3)11/h6,8H,1-5H3
InChIKeyLVOIMSBCGDUZQL-UHFFFAOYSA-N
XLogP0.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-acetylvalinate
CID 301593
Methyl N-acetyl-L-valinate
CID 638154
ethyl (2S)-2-acetamido-3-methylbutanoate
CID 12258762
Methyl (2R)-2-acetamido-3-methylbutanoate
CID 11008407
N-acetyl-dl-valine ethyl ester
CID 12258761
l-Valine, N-pivaloyl-, methyl ester
CID 531533
Sarcosine, N-isobutyryl-, ethyl ester
CID 61597567
ethyl (2S)-2-[acetyl(fluoro)amino]-3-methylbutanoate
CID 101696737
Ethyl 3-methyl-2-(2-oxoazetidin-1-yl)butanoate
CID 12727490
Ethyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 15446107
methyl (2S)-2-(dimethylamino)-3-methylbutanoate
CID 14498343
3-Methyl-2-(N-methylacetamido)butanoic acid
CID 15640236

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[acetyl(methyl)amino]-3-methylbutanoate (CID 11019600) is methyl 2-[acetyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[acetyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[acetyl(methyl)amino]-3-methylbutanoate is COC(=O)C(C(C)C)N(C)C(C)=O.
What is the InChIKey of methyl 2-[acetyl(methyl)amino]-3-methylbutanoate?
The InChIKey is LVOIMSBCGDUZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)8(9(12)13-5)10(4)7(3)11/h6,8H,1-5H3.
What are the key properties of methyl 2-[acetyl(methyl)amino]-3-methylbutanoate?
methyl 2-[acetyl(methyl)amino]-3-methylbutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 11019600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).