3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid

C9H17NO3 — CID 58719925

IUPAC3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCC(C)CNC(=O)C(C)CC(=O)O
InChIInChI=1S/C9H17NO3/c1-6(2)5-10-9(13)7(3)4-8(11)12/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKeySAUDLBUUWWJDGD-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.87
Rot. Bonds5

About 3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid

3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid (PubChem CID 58719925) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid
PubChem CID58719925
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid
SMILESCC(C)CNC(=O)C(C)CC(=O)O
InChIInChI=1S/C9H17NO3/c1-6(2)5-10-9(13)7(3)4-8(11)12/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)
InChIKeySAUDLBUUWWJDGD-UHFFFAOYSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-(2-methylbutanoylamino)butanoic acid
CID 81064601
3-[1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfinylbutanoic acid
CID 66113496
3-(ethylamino)-2-methyl-N-(2-methylpropyl)propanamide
CID 62853586
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
4-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120689729
[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 141092424
ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
CID 145321345
3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid
CID 129183093
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
3-methyl-3-(2-methylpropylcarbamoylamino)butanoic acid
CID 64702187
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
2-(methylcarbamoylamino)-N-(2-methylpropyl)propanamide
CID 116657715

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid (CID 58719925) is 3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid is CC(C)CNC(=O)C(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid?
The InChIKey is SAUDLBUUWWJDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)5-10-9(13)7(3)4-8(11)12/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12).
What are the key properties of 3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid?
3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 58719925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).