methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate

C18H27NO3S — CID 91219816

IUPACmethyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate
SMILESC=C(CC(CC)(N[S@](=O)C(C)(C)C)C(=O)OC)c1ccccc1
InChIInChI=1S/C18H27NO3S/c1-7-18(16(20)22-6,19-23(21)17(3,4)5)13-14(2)15-11-9-8-10-12-15/h8-12,19H,2,7,13H2,1,3-6H3/t18?,23-/m1/s1
InChIKeyWAZFZORMMPRLIN-WBPHRXDCSA-N
MW337.49 g/mol
LogP3.46
Rot. Bonds7

About methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate

methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate (PubChem CID 91219816) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate
PubChem CID91219816
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Namemethyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate
SMILESC=C(CC(CC)(N[S@](=O)C(C)(C)C)C(=O)OC)c1ccccc1
InChIInChI=1S/C18H27NO3S/c1-7-18(16(20)22-6,19-23(21)17(3,4)5)13-14(2)15-11-9-8-10-12-15/h8-12,19H,2,7,13H2,1,3-6H3/t18?,23-/m1/s1
InChIKeyWAZFZORMMPRLIN-WBPHRXDCSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate?
The IUPAC name of methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate (CID 91219816) is methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate.
What is the SMILES notation for methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate?
The canonical SMILES for methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate is C=C(CC(CC)(N[S@](=O)C(C)(C)C)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate?
The InChIKey is WAZFZORMMPRLIN-WBPHRXDCSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-7-18(16(20)22-6,19-23(21)17(3,4)5)13-14(2)15-11-9-8-10-12-15/h8-12,19H,2,7,13H2,1,3-6H3/t18?,23-/m1/s1.
What are the key properties of methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate?
methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate has a molecular weight of 337.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(R)-tert-butylsulfinyl]amino]-2-ethyl-4-phenylpent-4-enoate is sourced from PubChem (CID 91219816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).