(2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid

C6H12FNO2 — CID 18652719

IUPAC(2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)C(C)CF
InChIInChI=1S/C6H12FNO2/c1-4(3-7)5(8-2)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)/t4?,5-/m0/s1
InChIKeyCNOWAKYPHVTZGJ-AKGZTFGVSA-N
MW149.16 g/mol
LogP0.26
Rot. Bonds4

About (2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid

(2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid (PubChem CID 18652719) has the molecular formula C6H12FNO2 and a molecular weight of 149.16 g/mol. Its IUPAC name is (2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid
PubChem CID18652719
Molecular FormulaC6H12FNO2
Molecular Weight149.16 g/mol
Exact Mass149.09
IUPAC Name(2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)C(C)CF
InChIInChI=1S/C6H12FNO2/c1-4(3-7)5(8-2)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)/t4?,5-/m0/s1
InChIKeyCNOWAKYPHVTZGJ-AKGZTFGVSA-N
XLogP0.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.16
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-Acetyl-L-valine
CID 66789
N-acetyl-D-valine
CID 76475
N-(2-cyanoethyl)valine
CID 11665476
N-Methyl-L-valine
CID 444080
N-Acetylvaline
CID 227752
N-Methylleucine
CID 2777993
3-Methyl-2-(methylamino)pentanoic acid
CID 560437
(2S)-3-methyl-2-(trifluoroacetamido)butanoic acid
CID 2755241
N-Methylleucine, D-
CID 6951123
N-formyl-L-valine
CID 6950945
N-Methyl-L-isoleucine
CID 5288628
Formylvaline
CID 100123

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid?
The IUPAC name of (2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid (CID 18652719) is (2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for (2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for (2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid is CN[C@H](C(=O)O)C(C)CF.
What is the InChIKey of (2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid?
The InChIKey is CNOWAKYPHVTZGJ-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H12FNO2/c1-4(3-7)5(8-2)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)/t4?,5-/m0/s1.
What are the key properties of (2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid?
(2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid has a molecular weight of 149.16 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-3-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 18652719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).