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

C5H10FNO2 — CID 118183216

IUPAC(3S)-3-fluoro-4-(methylamino)butanoic acid
SMILESCNC[C@@H](F)CC(=O)O
InChIInChI=1S/C5H10FNO2/c1-7-3-4(6)2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)/t4-/m0/s1
InChIKeyXSMAQURVNLAJHC-BYPYZUCNSA-N
MW135.14 g/mol
LogP0.02
Rot. Bonds4

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

(3S)-3-fluoro-4-(methylamino)butanoic acid (PubChem CID 118183216) has the molecular formula C5H10FNO2 and a molecular weight of 135.14 g/mol. Its IUPAC name is (3S)-3-fluoro-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-3-fluoro-4-(methylamino)butanoic acid
PubChem CID118183216
Molecular FormulaC5H10FNO2
Molecular Weight135.14 g/mol
Exact Mass135.07
IUPAC Name(3S)-3-fluoro-4-(methylamino)butanoic acid
SMILESCNC[C@@H](F)CC(=O)O
InChIInChI=1S/C5H10FNO2/c1-7-3-4(6)2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)/t4-/m0/s1
InChIKeyXSMAQURVNLAJHC-BYPYZUCNSA-N
XLogP0.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.14
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Acetamidobutyric acid
CID 18189
4-(Methylamino)butyric acid
CID 70703
4-Methylaminobutanoate
CID 1550042
4-(Methylamino)butyric acid hydrochloride
CID 12626654
4-Methylaminobutyrate
CID 9543115
4-(Ethylamino)butanoic acid hydrochloride
CID 71357190
(R)-4-Amino-3-fluorobutanoic acid
CID 101453783
4-Amino-2-fluorobutanoic acid
CID 2735915
4-Amino-3-fluorobutanoic acid
CID 12510837
4-(Isopropylamino)butanoic acid
CID 317001
4-[(Propan-2-yl)amino]butanoic acid hydrochloride
CID 17567359
(S)-4-Amino-3-fluorobutanoic acid
CID 23727888

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-4-(methylamino)butanoic acid?
The IUPAC name of (3S)-3-fluoro-4-(methylamino)butanoic acid (CID 118183216) is (3S)-3-fluoro-4-(methylamino)butanoic acid.
What is the SMILES notation for (3S)-3-fluoro-4-(methylamino)butanoic acid?
The canonical SMILES for (3S)-3-fluoro-4-(methylamino)butanoic acid is CNC[C@@H](F)CC(=O)O.
What is the InChIKey of (3S)-3-fluoro-4-(methylamino)butanoic acid?
The InChIKey is XSMAQURVNLAJHC-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H10FNO2/c1-7-3-4(6)2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)/t4-/m0/s1.
What are the key properties of (3S)-3-fluoro-4-(methylamino)butanoic acid?
(3S)-3-fluoro-4-(methylamino)butanoic acid has a molecular weight of 135.14 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-4-(methylamino)butanoic acid is sourced from PubChem (CID 118183216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).