tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate

C9H17F2NO2S — CID 167716853

IUPACtert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCSC(F)F
InChIInChI=1S/C9H17F2NO2S/c1-9(2,3)14-7(13)6(12)4-5-15-8(10)11/h6,8H,4-5,12H2,1-3H3/t6-/m0/s1
InChIKeyWOIXILDXRDJOME-LURJTMIESA-N
MW241.30 g/mol
LogP2.00
Rot. Bonds5

About tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate

tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate (PubChem CID 167716853) has the molecular formula C9H17F2NO2S and a molecular weight of 241.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate
PubChem CID167716853
Molecular FormulaC9H17F2NO2S
Molecular Weight241.30 g/mol
Exact Mass241.09
IUPAC Nametert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCSC(F)F
InChIInChI=1S/C9H17F2NO2S/c1-9(2,3)14-7(13)6(12)4-5-15-8(10)11/h6,8H,4-5,12H2,1-3H3/t6-/m0/s1
InChIKeyWOIXILDXRDJOME-LURJTMIESA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate
CID 170769798
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 21119691
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl (2S)-2-amino-5-methylhex-5-enoate
CID 155170397
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate
CID 122423644
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate?
The IUPAC name of tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate (CID 167716853) is tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate is CC(C)(C)OC(=O)[C@@H](N)CCSC(F)F.
What is the InChIKey of tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate?
The InChIKey is WOIXILDXRDJOME-LURJTMIESA-N. The full InChI is InChI=1S/C9H17F2NO2S/c1-9(2,3)14-7(13)6(12)4-5-15-8(10)11/h6,8H,4-5,12H2,1-3H3/t6-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate?
tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate has a molecular weight of 241.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate is sourced from PubChem (CID 167716853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).