4-carbamoyl-2-methylhexanoic acid

C8H15NO3 — CID 20783257

IUPAC4-carbamoyl-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C(N)=O
InChIInChI=1S/C8H15NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyWOOUQGFMGLSRBS-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.61
Rot. Bonds5

About 4-carbamoyl-2-methylhexanoic acid

4-carbamoyl-2-methylhexanoic acid (PubChem CID 20783257) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-carbamoyl-2-methylhexanoic acid.

Molecular Properties

Compound Name4-carbamoyl-2-methylhexanoic acid
PubChem CID20783257
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name4-carbamoyl-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C(N)=O
InChIInChI=1S/C8H15NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyWOOUQGFMGLSRBS-UHFFFAOYSA-N
XLogP0.61
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxamide
CID 89449425
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
4-carbamoyl-6-carboxy-2-methyloctanoate
CID 176624097
(2S,4R)-4-carbamoyl-2-propylhexanoic acid
CID 59815875
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
CID 91349360
(2R)-2,4-diethylhexanamide
CID 95562524
2-ethyl-4,6-dimethylheptanedioic acid
CID 156625927
2-methyl-4-(propan-2-ylcarbamoyl)hexanoic acid
CID 154824820
(2S)-5-amino-4-iodo-2-methyl-5-oxopentanoic acid
CID 163867560

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-2-methylhexanoic acid?
The IUPAC name of 4-carbamoyl-2-methylhexanoic acid (CID 20783257) is 4-carbamoyl-2-methylhexanoic acid.
What is the SMILES notation for 4-carbamoyl-2-methylhexanoic acid?
The canonical SMILES for 4-carbamoyl-2-methylhexanoic acid is CCC(CC(C)C(=O)O)C(N)=O.
What is the InChIKey of 4-carbamoyl-2-methylhexanoic acid?
The InChIKey is WOOUQGFMGLSRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h5-6H,3-4H2,1-2H3,(H2,9,10)(H,11,12).
What are the key properties of 4-carbamoyl-2-methylhexanoic acid?
4-carbamoyl-2-methylhexanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-2-methylhexanoic acid is sourced from PubChem (CID 20783257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).