6-amino-3-methyl-2-oxohexanoic acid

C7H13NO3 — CID 87328182

IUPAC6-amino-3-methyl-2-oxohexanoic acid
SMILESCC(CCCN)C(=O)C(=O)O
InChIInChI=1S/C7H13NO3/c1-5(3-2-4-8)6(9)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)
InChIKeyMTVVROKUJHHJEY-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.02
Rot. Bonds5

About 6-amino-3-methyl-2-oxohexanoic acid

6-amino-3-methyl-2-oxohexanoic acid (PubChem CID 87328182) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 6-amino-3-methyl-2-oxohexanoic acid.

Molecular Properties

Compound Name6-amino-3-methyl-2-oxohexanoic acid
PubChem CID87328182
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name6-amino-3-methyl-2-oxohexanoic acid
SMILESCC(CCCN)C(=O)C(=O)O
InChIInChI=1S/C7H13NO3/c1-5(3-2-4-8)6(9)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)
InChIKeyMTVVROKUJHHJEY-UHFFFAOYSA-N
XLogP0.02
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-amino-2,4-dimethylheptan-3-one
CID 116613359
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
(2S)-2,5-diaminopentanoic acid;3-methyl-2-oxobutanoic acid
CID 14406339
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
(2S)-5-amino-2-(propan-2-ylamino)pentanoic acid
CID 18639751
(2R)-2-[(5-amino-2-methylpentanoyl)amino]propanoic acid
CID 103868754
5-amino-2-(methylamino)pentanoic acid;hydrochloride
CID 23216389
3,3-dimethylbutyl 5-amino-2-methylpentanoate
CID 104686041
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316
5-amino-N-ethyl-2-methylpentanamide
CID 134525204
(2R)-5-amino-2-(ethylamino)pentanoic acid
CID 143752846
5-amino-2-propan-2-ylpentanoic acid
CID 104681083

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-2-oxohexanoic acid?
The IUPAC name of 6-amino-3-methyl-2-oxohexanoic acid (CID 87328182) is 6-amino-3-methyl-2-oxohexanoic acid.
What is the SMILES notation for 6-amino-3-methyl-2-oxohexanoic acid?
The canonical SMILES for 6-amino-3-methyl-2-oxohexanoic acid is CC(CCCN)C(=O)C(=O)O.
What is the InChIKey of 6-amino-3-methyl-2-oxohexanoic acid?
The InChIKey is MTVVROKUJHHJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(3-2-4-8)6(9)7(10)11/h5H,2-4,8H2,1H3,(H,10,11).
What are the key properties of 6-amino-3-methyl-2-oxohexanoic acid?
6-amino-3-methyl-2-oxohexanoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-2-oxohexanoic acid is sourced from PubChem (CID 87328182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).