3-carbamoyl-4,5-dimethylhexanoic acid

C9H17NO3 — CID 145216564

IUPAC3-carbamoyl-4,5-dimethylhexanoic acid
SMILESCC(C)C(C)C(CC(=O)O)C(N)=O
InChIInChI=1S/C9H17NO3/c1-5(2)6(3)7(9(10)13)4-8(11)12/h5-7H,4H2,1-3H3,(H2,10,13)(H,11,12)
InChIKeyQMJFHIQHFVMCFA-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds5

About 3-carbamoyl-4,5-dimethylhexanoic acid

3-carbamoyl-4,5-dimethylhexanoic acid (PubChem CID 145216564) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-carbamoyl-4,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-carbamoyl-4,5-dimethylhexanoic acid
PubChem CID145216564
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-carbamoyl-4,5-dimethylhexanoic acid
SMILESCC(C)C(C)C(CC(=O)O)C(N)=O
InChIInChI=1S/C9H17NO3/c1-5(2)6(3)7(9(10)13)4-8(11)12/h5-7H,4H2,1-3H3,(H2,10,13)(H,11,12)
InChIKeyQMJFHIQHFVMCFA-UHFFFAOYSA-N
XLogP0.85
TPSA80.39 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 ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11367460
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3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]butanoic acid
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hydrazine;3-methylbutanoic acid
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3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
(3R)-5-amino-3-methyl-5-oxopentanoic acid
CID 55285544
butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide)
CID 173380507
3-methylbutanoic acid
CID 20849036
(3S,5S)-5-amino-3-carbamoyl-4-oxohexanoic acid
CID 87872875
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
(E,2S,7S)-2,7-di(propan-2-yl)oct-4-enediamide
CID 88590733
4-amino-3,5-dimethylhexanoic acid
CID 102537839

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4,5-dimethylhexanoic acid?
The IUPAC name of 3-carbamoyl-4,5-dimethylhexanoic acid (CID 145216564) is 3-carbamoyl-4,5-dimethylhexanoic acid.
What is the SMILES notation for 3-carbamoyl-4,5-dimethylhexanoic acid?
The canonical SMILES for 3-carbamoyl-4,5-dimethylhexanoic acid is CC(C)C(C)C(CC(=O)O)C(N)=O.
What is the InChIKey of 3-carbamoyl-4,5-dimethylhexanoic acid?
The InChIKey is QMJFHIQHFVMCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5(2)6(3)7(9(10)13)4-8(11)12/h5-7H,4H2,1-3H3,(H2,10,13)(H,11,12).
What are the key properties of 3-carbamoyl-4,5-dimethylhexanoic acid?
3-carbamoyl-4,5-dimethylhexanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4,5-dimethylhexanoic acid is sourced from PubChem (CID 145216564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).