benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate

C17H22F3NO3S — CID 163295595

IUPACbenzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate
SMILESC=C(C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C17H22F3NO3S/c1-12(15(22)24-11-13-8-6-5-7-9-13)10-14(17(18,19)20)21-25(23)16(2,3)4/h5-9,14,21H,1,10-11H2,2-4H3/t14-,25-/m0/s1
InChIKeyLPQQXKKNSFXALD-SXBQZSJRSA-N
MW377.43 g/mol
LogP3.66
Rot. Bonds7

About benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate

benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate (PubChem CID 163295595) has the molecular formula C17H22F3NO3S and a molecular weight of 377.43 g/mol. Its IUPAC name is benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate.

Molecular Properties

Compound Namebenzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate
PubChem CID163295595
Molecular FormulaC17H22F3NO3S
Molecular Weight377.43 g/mol
Exact Mass377.13
IUPAC Namebenzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate
SMILESC=C(C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C17H22F3NO3S/c1-12(15(22)24-11-13-8-6-5-7-9-13)10-14(17(18,19)20)21-25(23)16(2,3)4/h5-9,14,21H,1,10-11H2,2-4H3/t14-,25-/m0/s1
InChIKeyLPQQXKKNSFXALD-SXBQZSJRSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate?
The IUPAC name of benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate (CID 163295595) is benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate.
What is the SMILES notation for benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate?
The canonical SMILES for benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate is C=C(C[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate?
The InChIKey is LPQQXKKNSFXALD-SXBQZSJRSA-N. The full InChI is InChI=1S/C17H22F3NO3S/c1-12(15(22)24-11-13-8-6-5-7-9-13)10-14(17(18,19)20)21-25(23)16(2,3)4/h5-9,14,21H,1,10-11H2,2-4H3/t14-,25-/m0/s1.
What are the key properties of benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate?
benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate has a molecular weight of 377.43 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate is sourced from PubChem (CID 163295595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).