(2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide

C9H18F2N2O2S — CID 107479325

IUPAC(2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H18F2N2O2S/c1-16-5-2-7(12)9(15)13(3-4-14)6-8(10)11/h7-8,14H,2-6,12H2,1H3/t7-/m0/s1
InChIKeyHRBPVFMPRCZSJK-ZETCQYMHSA-N
MW256.32 g/mol
LogP0.15
Rot. Bonds8

About (2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide (PubChem CID 107479325) has the molecular formula C9H18F2N2O2S and a molecular weight of 256.32 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide
PubChem CID107479325
Molecular FormulaC9H18F2N2O2S
Molecular Weight256.32 g/mol
Exact Mass256.11
IUPAC Name(2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H18F2N2O2S/c1-16-5-2-7(12)9(15)13(3-4-14)6-8(10)11/h7-8,14H,2-6,12H2,1H3/t7-/m0/s1
InChIKeyHRBPVFMPRCZSJK-ZETCQYMHSA-N
XLogP0.15
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide (CID 107479325) is (2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N(CCO)CC(F)F.
What is the InChIKey of (2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide?
The InChIKey is HRBPVFMPRCZSJK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18F2N2O2S/c1-16-5-2-7(12)9(15)13(3-4-14)6-8(10)11/h7-8,14H,2-6,12H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide has a molecular weight of 256.32 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 107479325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).