ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate

C16H22F3NO3S — CID 142730065

IUPACethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCCOC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)N[S@](=O)C(C)(C)C
InChIInChI=1S/C16H22F3NO3S/c1-5-23-15(21)8-11(20-24(22)16(2,3)4)6-10-7-13(18)14(19)9-12(10)17/h7,9,11,20H,5-6,8H2,1-4H3/t11-,24-/m1/s1
InChIKeyQURYHNHMPVQDJR-YDGUKXNOSA-N
MW365.42 g/mol
LogP3.02
Rot. Bonds7

About ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate

ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 142730065) has the molecular formula C16H22F3NO3S and a molecular weight of 365.42 g/mol. Its IUPAC name is ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID142730065
Molecular FormulaC16H22F3NO3S
Molecular Weight365.42 g/mol
Exact Mass365.13
IUPAC Nameethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate
SMILESCCOC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)N[S@](=O)C(C)(C)C
InChIInChI=1S/C16H22F3NO3S/c1-5-23-15(21)8-11(20-24(22)16(2,3)4)6-10-7-13(18)14(19)9-12(10)17/h7,9,11,20H,5-6,8H2,1-4H3/t11-,24-/m1/s1
InChIKeyQURYHNHMPVQDJR-YDGUKXNOSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate (CID 142730065) is ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate is CCOC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)N[S@](=O)C(C)(C)C.
What is the InChIKey of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is QURYHNHMPVQDJR-YDGUKXNOSA-N. The full InChI is InChI=1S/C16H22F3NO3S/c1-5-23-15(21)8-11(20-24(22)16(2,3)4)6-10-7-13(18)14(19)9-12(10)17/h7,9,11,20H,5-6,8H2,1-4H3/t11-,24-/m1/s1.
What are the key properties of ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate?
ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 365.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 142730065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).