(2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid

C8H15NO3 — CID 59111463

IUPAC(2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid
SMILESCN[C@@H](C)C(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5(8(11)12)4-7(10)6(2)9-3/h5-6,9H,4H2,1-3H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyRPIAMZJKWFNPOA-RITPCOANSA-N
MW173.21 g/mol
LogP0.27
Rot. Bonds5

About (2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid

(2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid (PubChem CID 59111463) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid
PubChem CID59111463
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid
SMILESCN[C@@H](C)C(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-5(8(11)12)4-7(10)6(2)9-3/h5-6,9H,4H2,1-3H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyRPIAMZJKWFNPOA-RITPCOANSA-N
XLogP0.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(methylamino)octan-3-one
CID 116564979
2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
CID 90177526
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300
acetyl fluoride;1-fluoro-3-(methylamino)butan-2-one
CID 54224329
(2S)-5-amino-2-methyl-4-oxopentanoic acid
CID 122518877
4-(carbamoylamino)-2-methyl-4-oxobutanoic acid
CID 59595785
2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane
CID 170591176
5-amino-2-(methylamino)hexanoic acid
CID 139342913
4-formamido-2-methyl-4-oxobutanoic acid
CID 169139394

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid?
The IUPAC name of (2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid (CID 59111463) is (2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid.
What is the SMILES notation for (2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid?
The canonical SMILES for (2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid is CN[C@@H](C)C(=O)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid?
The InChIKey is RPIAMZJKWFNPOA-RITPCOANSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5(8(11)12)4-7(10)6(2)9-3/h5-6,9H,4H2,1-3H3,(H,11,12)/t5-,6+/m1/s1.
What are the key properties of (2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid?
(2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-methyl-5-(methylamino)-4-oxohexanoic acid is sourced from PubChem (CID 59111463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).