3-(dimethylcarbamoyl)-4-methylpentanoic acid

C9H17NO3 — CID 159893110

IUPAC3-(dimethylcarbamoyl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)C(=O)N(C)C
InChIInChI=1S/C9H17NO3/c1-6(2)7(5-8(11)12)9(13)10(3)4/h6-7H,5H2,1-4H3,(H,11,12)
InChIKeyAEVPFQJYTOOKCQ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.82
Rot. Bonds4

About 3-(dimethylcarbamoyl)-4-methylpentanoic acid

3-(dimethylcarbamoyl)-4-methylpentanoic acid (PubChem CID 159893110) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(dimethylcarbamoyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(dimethylcarbamoyl)-4-methylpentanoic acid
PubChem CID159893110
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-(dimethylcarbamoyl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)C(=O)N(C)C
InChIInChI=1S/C9H17NO3/c1-6(2)7(5-8(11)12)9(13)10(3)4/h6-7H,5H2,1-4H3,(H,11,12)
InChIKeyAEVPFQJYTOOKCQ-UHFFFAOYSA-N
XLogP0.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Dimethylamino)-2,3-dimethyl-4-oxobutanoic acid;yttrium
CID 20706812
2-[1-[(Dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid
CID 22947122
(2R)-2-[2-[2,2-dimethylpropyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoic acid
CID 54440657
2-[2-[Ethyl(propyl)amino]-2-oxoethyl]-3,3-dimethylbutanoic acid
CID 57077743
4-Ethyl-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 57880910
5-Oxo-4-propan-2-yl-1-propylpyrrolidine-3-carboxylic acid
CID 57880929
1-Butyl-4-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 57880975
2-[1-(Dimethylamino)-1-oxopropan-2-yl]-4-methylpentanoic acid
CID 59893631
4-[Acetyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid
CID 87103267
(2R)-2-[2-[ethyl(pentyl)amino]-2-oxoethyl]-4-methylpentanoic acid
CID 88339594
(2R)-2-[1-[2,2-dimethylpropyl(ethyl)amino]-1-oxopropan-2-yl]-4-methylpentanoic acid
CID 88450745
3-Methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid
CID 115164693

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoyl)-4-methylpentanoic acid?
The IUPAC name of 3-(dimethylcarbamoyl)-4-methylpentanoic acid (CID 159893110) is 3-(dimethylcarbamoyl)-4-methylpentanoic acid.
What is the SMILES notation for 3-(dimethylcarbamoyl)-4-methylpentanoic acid?
The canonical SMILES for 3-(dimethylcarbamoyl)-4-methylpentanoic acid is CC(C)C(CC(=O)O)C(=O)N(C)C.
What is the InChIKey of 3-(dimethylcarbamoyl)-4-methylpentanoic acid?
The InChIKey is AEVPFQJYTOOKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)7(5-8(11)12)9(13)10(3)4/h6-7H,5H2,1-4H3,(H,11,12).
What are the key properties of 3-(dimethylcarbamoyl)-4-methylpentanoic acid?
3-(dimethylcarbamoyl)-4-methylpentanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamoyl)-4-methylpentanoic acid is sourced from PubChem (CID 159893110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).