S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate

C20H34N2O3S — CID 134839604

IUPACS-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate
SMILESCC(C)[C@H]1COC(C(C)(CC(=O)SC(C)(C)C)C2=N[C@@H](C(C)C)CO2)=N1
InChIInChI=1S/C20H34N2O3S/c1-12(2)14-10-24-17(21-14)20(8,9-16(23)26-19(5,6)7)18-22-15(11-25-18)13(3)4/h12-15H,9-11H2,1-8H3/t14-,15-/m1/s1
InChIKeyGHZWECCMCFFSBD-HUUCEWRRSA-N
MW382.57 g/mol
LogP4.35
Rot. Bonds6

About S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate

S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate (PubChem CID 134839604) has the molecular formula C20H34N2O3S and a molecular weight of 382.57 g/mol. Its IUPAC name is S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate.

Molecular Properties

Compound NameS-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate
PubChem CID134839604
Molecular FormulaC20H34N2O3S
Molecular Weight382.57 g/mol
Exact Mass382.23
IUPAC NameS-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate
SMILESCC(C)[C@H]1COC(C(C)(CC(=O)SC(C)(C)C)C2=N[C@@H](C(C)C)CO2)=N1
InChIInChI=1S/C20H34N2O3S/c1-12(2)14-10-24-17(21-14)20(8,9-16(23)26-19(5,6)7)18-22-15(11-25-18)13(3)4/h12-15H,9-11H2,1-8H3/t14-,15-/m1/s1
InChIKeyGHZWECCMCFFSBD-HUUCEWRRSA-N
XLogP4.35
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate?
The IUPAC name of S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate (CID 134839604) is S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate.
What is the SMILES notation for S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate?
The canonical SMILES for S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate is CC(C)[C@H]1COC(C(C)(CC(=O)SC(C)(C)C)C2=N[C@@H](C(C)C)CO2)=N1.
What is the InChIKey of S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate?
The InChIKey is GHZWECCMCFFSBD-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H34N2O3S/c1-12(2)14-10-24-17(21-14)20(8,9-16(23)26-19(5,6)7)18-22-15(11-25-18)13(3)4/h12-15H,9-11H2,1-8H3/t14-,15-/m1/s1.
What are the key properties of S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate?
S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate has a molecular weight of 382.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butanethioate is sourced from PubChem (CID 134839604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).