2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine

C16H36N2O3 — CID 162750966

IUPAC2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine
SMILESCC.CC.CC(=O)NC(C(=O)O)C(C)C.CN1CCCC1
InChIInChI=1S/C7H13NO3.C5H11N.2C2H6/c1-4(2)6(7(10)11)8-5(3)9;1-6-4-2-3-5-6;2*1-2/h4,6H,1-3H3,(H,8,9)(H,10,11);2-5H2,1H3;2*1-2H3
InChIKeyZLDMFJYBGMTUAR-UHFFFAOYSA-N
MW304.48 g/mol
LogP3.00
Rot. Bonds3

About 2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine

2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine (PubChem CID 162750966) has the molecular formula C16H36N2O3 and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine.

Molecular Properties

Compound Name2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine
PubChem CID162750966
Molecular FormulaC16H36N2O3
Molecular Weight304.48 g/mol
Exact Mass304.27
IUPAC Name2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine
SMILESCC.CC.CC(=O)NC(C(=O)O)C(C)C.CN1CCCC1
InChIInChI=1S/C7H13NO3.C5H11N.2C2H6/c1-4(2)6(7(10)11)8-5(3)9;1-6-4-2-3-5-6;2*1-2/h4,6H,1-3H3,(H,8,9)(H,10,11);2-5H2,1H3;2*1-2H3
InChIKeyZLDMFJYBGMTUAR-UHFFFAOYSA-N
XLogP3.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 79010025
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
(2R)-3-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 79010718
N-acetylacetamide;1-methylpyrrolidine
CID 90017429
(2R)-3-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoic acid
CID 79009869
2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 2958090
(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 972243
3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 119136333
2-acetamido-N-[2-(azepan-1-yl)ethyl]-3-methylbutanamide
CID 47168553
3-methyl-2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]butanoic acid
CID 61189781
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine?
The IUPAC name of 2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine (CID 162750966) is 2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine.
What is the SMILES notation for 2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine?
The canonical SMILES for 2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine is CC.CC.CC(=O)NC(C(=O)O)C(C)C.CN1CCCC1.
What is the InChIKey of 2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine?
The InChIKey is ZLDMFJYBGMTUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.C5H11N.2C2H6/c1-4(2)6(7(10)11)8-5(3)9;1-6-4-2-3-5-6;2*1-2/h4,6H,1-3H3,(H,8,9)(H,10,11);2-5H2,1H3;2*1-2H3.
What are the key properties of 2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine?
2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine has a molecular weight of 304.48 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine is sourced from PubChem (CID 162750966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).