(2S)-3-methyl-2-(methylamino)butanoic acid

C12H26N2O4 — CID 161459292

IUPAC(2S)-3-methyl-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)C(C)C.CN[C@H](C(=O)O)C(C)C
InChIInChI=1S/2C6H13NO2/c2*1-4(2)5(7-3)6(8)9/h2*4-5,7H,1-3H3,(H,8,9)/t2*5-/m00/s1
InChIKeyWBOVYIWZEVDVOH-ZLELNMGESA-N
MW262.35 g/mol
LogP0.63
Rot. Bonds6

About (2S)-3-methyl-2-(methylamino)butanoic acid

(2S)-3-methyl-2-(methylamino)butanoic acid (PubChem CID 161459292) has the molecular formula C12H26N2O4 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(methylamino)butanoic acid
PubChem CID161459292
Molecular FormulaC12H26N2O4
Molecular Weight262.35 g/mol
Exact Mass262.19
IUPAC Name(2S)-3-methyl-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)C(C)C.CN[C@H](C(=O)O)C(C)C
InChIInChI=1S/2C6H13NO2/c2*1-4(2)5(7-3)6(8)9/h2*4-5,7H,1-3H3,(H,8,9)/t2*5-/m00/s1
InChIKeyWBOVYIWZEVDVOH-ZLELNMGESA-N
XLogP0.63
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(methylamino)butanoic acid
CID 4378
3,4-dimethyl-2-(methylamino)pentanoic acid
CID 15385160
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
(2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride
CID 139935333
(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid
CID 170652608
3-(dimethylamino)-4-methyl-2-(methylamino)pentanoic acid
CID 116914027
(2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid
CID 87990992
chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid
CID 158468686
methane;4-methyl-3-(methylamino)pentan-2-one
CID 158029280
(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride
CID 88679136
(2R)-3,3-difluoro-2-(methylamino)propanoic acid
CID 150436276
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(methylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(methylamino)butanoic acid (CID 161459292) is (2S)-3-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(methylamino)butanoic acid is CN[C@H](C(=O)O)C(C)C.CN[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(methylamino)butanoic acid?
The InChIKey is WBOVYIWZEVDVOH-ZLELNMGESA-N. The full InChI is InChI=1S/2C6H13NO2/c2*1-4(2)5(7-3)6(8)9/h2*4-5,7H,1-3H3,(H,8,9)/t2*5-/m00/s1.
What are the key properties of (2S)-3-methyl-2-(methylamino)butanoic acid?
(2S)-3-methyl-2-(methylamino)butanoic acid has a molecular weight of 262.35 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 161459292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).