4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid

C9H17NO3 — CID 147876224

IUPAC4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
SMILESCNC(=O)C(CC(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)6(5-7(11)12)8(13)10-4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)
InChIKeyHZOOPQZXANKARK-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.87
Rot. Bonds3

About 4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid

4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid (PubChem CID 147876224) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
PubChem CID147876224
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
SMILESCNC(=O)C(CC(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-9(2,3)6(5-7(11)12)8(13)10-4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)
InChIKeyHZOOPQZXANKARK-UHFFFAOYSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

2-(methylcarbamoyl)butanedioic acid
CID 163667054
3-tert-butyl-6,6-dimethyl-4-oxoheptanoic acid
CID 158829746
3-[[3-amino-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methyl-4-sulfanylpentanoic acid;ethane
CID 145098343
(3R)-4,4-dimethyl-3-(methylamino)pentanoic acid;hydrochloride
CID 170900105
4,4-dimethyl-3-[(3-propylazetidin-3-yl)carbamoyl]pentanoic acid
CID 175618068
4,4-dimethyl-3-[[2-[[(2S)-1-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pentanoic acid
CID 171718847
sodium 3-[[4-(carboxymethyl)-2,3,3-trimethyl-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamoyl]-4,4-dimethylpentanoate
CID 145142982
4-(methylamino)-4-oxo-3-(propanoylamino)butanoic acid
CID 23556652
3-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 119347954
3-iodosulfanyl-4-(methylamino)-4-oxobutanoic acid
CID 134572230
1-methylpropane-1,1,2,3-tetracarboxylic acid
CID 101279085
2-[2-(3,5-difluorophenyl)ethyl]-N,3,3-trimethylbutanamide
CID 70921104

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid (CID 147876224) is 4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid is CNC(=O)C(CC(=O)O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid?
The InChIKey is HZOOPQZXANKARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,3)6(5-7(11)12)8(13)10-4/h6H,5H2,1-4H3,(H,10,13)(H,11,12).
What are the key properties of 4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid?
4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid is sourced from PubChem (CID 147876224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).