4-carbamoyl-2,3,4-trimethylhexanoic acid

C10H19NO3 — CID 139381047

IUPAC4-carbamoyl-2,3,4-trimethylhexanoic acid
SMILESCCC(C)(C(N)=O)C(C)C(C)C(=O)O
InChIInChI=1S/C10H19NO3/c1-5-10(4,9(11)14)7(3)6(2)8(12)13/h6-7H,5H2,1-4H3,(H2,11,14)(H,12,13)
InChIKeyMLJUZYQATNPYNF-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.24
Rot. Bonds5

About 4-carbamoyl-2,3,4-trimethylhexanoic acid

4-carbamoyl-2,3,4-trimethylhexanoic acid (PubChem CID 139381047) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-carbamoyl-2,3,4-trimethylhexanoic acid.

Molecular Properties

Compound Name4-carbamoyl-2,3,4-trimethylhexanoic acid
PubChem CID139381047
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name4-carbamoyl-2,3,4-trimethylhexanoic acid
SMILESCCC(C)(C(N)=O)C(C)C(C)C(=O)O
InChIInChI=1S/C10H19NO3/c1-5-10(4,9(11)14)7(3)6(2)8(12)13/h6-7H,5H2,1-4H3,(H2,11,14)(H,12,13)
InChIKeyMLJUZYQATNPYNF-UHFFFAOYSA-N
XLogP1.24
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(difluoromethyl)-2-methylbutanamide
CID 166913083
(2S)-2,4-dimethyl-2-propan-2-ylpentanamide
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(2S,3R)-2-amino-4-hydroxy-3,4-dimethylpentanoic acid
CID 57426035
2,2-dihydroxybutanamide
CID 22465138
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 106097853
2-ethyl-4-methoxy-2,3-dimethylbutanoic acid
CID 79426238
2-methyl-3-(3,5,5-trimethylhexan-3-yl)butanedioic acid
CID 171595563
2-ethyl-3-hydroxy-3,4-dimethylpentanoic acid
CID 62487077
(2S)-2-ethyl-2-hydroxy-4-methylpentanamide
CID 175974916
3-ethyl-3-hydroxy-2-methylpentanoic acid
CID 13460237
(2S)-3-(aminomethyl)-2-methylhexanoic acid
CID 54232273
2-methyl-3-(2-methylbutan-2-yloxy)propanoic acid
CID 43537979

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-2,3,4-trimethylhexanoic acid?
The IUPAC name of 4-carbamoyl-2,3,4-trimethylhexanoic acid (CID 139381047) is 4-carbamoyl-2,3,4-trimethylhexanoic acid.
What is the SMILES notation for 4-carbamoyl-2,3,4-trimethylhexanoic acid?
The canonical SMILES for 4-carbamoyl-2,3,4-trimethylhexanoic acid is CCC(C)(C(N)=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-carbamoyl-2,3,4-trimethylhexanoic acid?
The InChIKey is MLJUZYQATNPYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-5-10(4,9(11)14)7(3)6(2)8(12)13/h6-7H,5H2,1-4H3,(H2,11,14)(H,12,13).
What are the key properties of 4-carbamoyl-2,3,4-trimethylhexanoic acid?
4-carbamoyl-2,3,4-trimethylhexanoic acid has a molecular weight of 201.27 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-2,3,4-trimethylhexanoic acid is sourced from PubChem (CID 139381047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).