tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate

C12H22F3NO3S — CID 170769798

IUPACtert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate
SMILESCC(C)(C)OC(=O)C(N)CCSCCC(O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-11(2,3)19-10(18)8(16)4-6-20-7-5-9(17)12(13,14)15/h8-9,17H,4-7,16H2,1-3H3
InChIKeyLBAYZECSAUKSIV-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.09
Rot. Bonds7

About tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate

tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate (PubChem CID 170769798) has the molecular formula C12H22F3NO3S and a molecular weight of 317.37 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate
PubChem CID170769798
Molecular FormulaC12H22F3NO3S
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Nametert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate
SMILESCC(C)(C)OC(=O)C(N)CCSCCC(O)C(F)(F)F
InChIInChI=1S/C12H22F3NO3S/c1-11(2,3)19-10(18)8(16)4-6-20-7-5-9(17)12(13,14)15/h8-9,17H,4-7,16H2,1-3H3
InChIKeyLBAYZECSAUKSIV-UHFFFAOYSA-N
XLogP2.09
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-amino-4-(difluoromethylsulfanyl)butanoate
CID 167716853
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
methyl 2-amino-6,6,6-trifluoro-5-hydroxyhexanoate
CID 90115107
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 64553138
(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 21119691
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
ditert-butyl (2S,4S)-2-amino-4-fluoropentanedioate;hydrochloride
CID 155412583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate?
The IUPAC name of tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate (CID 170769798) is tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate?
The canonical SMILES for tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate is CC(C)(C)OC(=O)C(N)CCSCCC(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate?
The InChIKey is LBAYZECSAUKSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3S/c1-11(2,3)19-10(18)8(16)4-6-20-7-5-9(17)12(13,14)15/h8-9,17H,4-7,16H2,1-3H3.
What are the key properties of tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate?
tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate has a molecular weight of 317.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(4,4,4-trifluoro-3-hydroxybutyl)sulfanylbutanoate is sourced from PubChem (CID 170769798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).