3-amino-2,5,5-trimethyl-4-oxohexanoic acid

C9H17NO3 — CID 130346585

IUPAC3-amino-2,5,5-trimethyl-4-oxohexanoic acid
SMILESCC(C(=O)O)C(N)C(=O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-5(8(12)13)6(10)7(11)9(2,3)4/h5-6H,10H2,1-4H3,(H,12,13)
InChIKeyDCJMYRCSKFFPAN-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.65
Rot. Bonds3

About 3-amino-2,5,5-trimethyl-4-oxohexanoic acid

3-amino-2,5,5-trimethyl-4-oxohexanoic acid (PubChem CID 130346585) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-amino-2,5,5-trimethyl-4-oxohexanoic acid.

Molecular Properties

Compound Name3-amino-2,5,5-trimethyl-4-oxohexanoic acid
PubChem CID130346585
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-amino-2,5,5-trimethyl-4-oxohexanoic acid
SMILESCC(C(=O)O)C(N)C(=O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-5(8(12)13)6(10)7(11)9(2,3)4/h5-6H,10H2,1-4H3,(H,12,13)
InChIKeyDCJMYRCSKFFPAN-UHFFFAOYSA-N
XLogP0.65
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-methylbutanedioic acid
CID 852
(3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid
CID 87319713
acetic acid;(3R)-3-amino-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88525633
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658
(3S)-2-amino-3-sulfanylbutanoic acid
CID 118648902
(2S,3R)-2-amino-4-hydroxy-3,4-dimethylpentanoic acid
CID 57426035
4,9-diamino-2,2,5,7,7,10-hexamethylundecane-3,8-dione
CID 138482808
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
2-iodo-4,4-dimethyl-3-oxopentanoic acid
CID 170076095

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5,5-trimethyl-4-oxohexanoic acid?
The IUPAC name of 3-amino-2,5,5-trimethyl-4-oxohexanoic acid (CID 130346585) is 3-amino-2,5,5-trimethyl-4-oxohexanoic acid.
What is the SMILES notation for 3-amino-2,5,5-trimethyl-4-oxohexanoic acid?
The canonical SMILES for 3-amino-2,5,5-trimethyl-4-oxohexanoic acid is CC(C(=O)O)C(N)C(=O)C(C)(C)C.
What is the InChIKey of 3-amino-2,5,5-trimethyl-4-oxohexanoic acid?
The InChIKey is DCJMYRCSKFFPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5(8(12)13)6(10)7(11)9(2,3)4/h5-6H,10H2,1-4H3,(H,12,13).
What are the key properties of 3-amino-2,5,5-trimethyl-4-oxohexanoic acid?
3-amino-2,5,5-trimethyl-4-oxohexanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5,5-trimethyl-4-oxohexanoic acid is sourced from PubChem (CID 130346585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).