(2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid

C8H16F2N2O2 — CID 155277757

IUPAC(2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid
SMILESCN(CCC(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H16F2N2O2/c1-12(5-3-7(9)10)4-2-6(11)8(13)14/h6-7H,2-5,11H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyNLWLTPURDZYKDE-LURJTMIESA-N
MW210.22 g/mol
LogP0.38
Rot. Bonds7

About (2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid

(2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid (PubChem CID 155277757) has the molecular formula C8H16F2N2O2 and a molecular weight of 210.22 g/mol. Its IUPAC name is (2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid
PubChem CID155277757
Molecular FormulaC8H16F2N2O2
Molecular Weight210.22 g/mol
Exact Mass210.12
IUPAC Name(2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid
SMILESCN(CCC(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H16F2N2O2/c1-12(5-3-7(9)10)4-2-6(11)8(13)14/h6-7H,2-5,11H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyNLWLTPURDZYKDE-LURJTMIESA-N
XLogP0.38
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid (CID 155277757) is (2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid is CN(CCC(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid?
The InChIKey is NLWLTPURDZYKDE-LURJTMIESA-N. The full InChI is InChI=1S/C8H16F2N2O2/c1-12(5-3-7(9)10)4-2-6(11)8(13)14/h6-7H,2-5,11H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid?
(2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid has a molecular weight of 210.22 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3,3-difluoropropyl(methyl)amino]butanoic acid is sourced from PubChem (CID 155277757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).