2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide

C20H42N2O4 — CID 164555234

IUPAC2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide
SMILESCC.CC(C)CNC(=O)CC(C)(C)C(=O)O.CCC(NC(C)=O)C(C)C
InChIInChI=1S/C10H19NO3.C8H17NO.C2H6/c1-7(2)6-11-8(12)5-10(3,4)9(13)14;1-5-8(6(2)3)9-7(4)10;1-2/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14);6,8H,5H2,1-4H3,(H,9,10);1-2H3
InChIKeyWKUDJSHTAHAPSR-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.84
Rot. Bonds8

About 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide

2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide (PubChem CID 164555234) has the molecular formula C20H42N2O4 and a molecular weight of 374.57 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide
PubChem CID164555234
Molecular FormulaC20H42N2O4
Molecular Weight374.57 g/mol
Exact Mass374.31
IUPAC Name2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide
SMILESCC.CC(C)CNC(=O)CC(C)(C)C(=O)O.CCC(NC(C)=O)C(C)C
InChIInChI=1S/C10H19NO3.C8H17NO.C2H6/c1-7(2)6-11-8(12)5-10(3,4)9(13)14;1-5-8(6(2)3)9-7(4)10;1-2/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14);6,8H,5H2,1-4H3,(H,9,10);1-2H3
InChIKeyWKUDJSHTAHAPSR-UHFFFAOYSA-N
XLogP3.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide with MolForge

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Related Compounds

(3R)-3-amino-4-[[(2S)-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
CID 44369630
(3S)-3-amino-4-[[(2S)-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
CID 44382935
(3S)-3-amino-4-[[(2R)-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
CID 70693561
4-Oxo-4-[(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)amino]butanoic acid
CID 121920289
(2R)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoic acid
CID 10514392
(2S)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoic acid
CID 10800288
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,4,4-tetramethylpentan-3-ylamino)propan-2-yl]amino]butanoic acid
CID 13247914
3,3-Dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoic acid
CID 15870919
4-(4-Methylpentylamino)-4-oxobutanoic acid
CID 18740219
4-(3,3-Dimethylbutylamino)-4-oxobutanoic acid
CID 20612393
4-(3-Methylbutan-2-ylamino)-4-oxobutanoic acid
CID 43396387
4-(4-Methylpentan-2-ylamino)-4-oxobutanoic acid
CID 43529161

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide?
The IUPAC name of 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide (CID 164555234) is 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide.
What is the SMILES notation for 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide?
The canonical SMILES for 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide is CC.CC(C)CNC(=O)CC(C)(C)C(=O)O.CCC(NC(C)=O)C(C)C.
What is the InChIKey of 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide?
The InChIKey is WKUDJSHTAHAPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.C8H17NO.C2H6/c1-7(2)6-11-8(12)5-10(3,4)9(13)14;1-5-8(6(2)3)9-7(4)10;1-2/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14);6,8H,5H2,1-4H3,(H,9,10);1-2H3.
What are the key properties of 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide?
2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide has a molecular weight of 374.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methylpropylamino)-4-oxobutanoic acid;ethane;N-(2-methylpentan-3-yl)acetamide is sourced from PubChem (CID 164555234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).