methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate

C18H27NO5S — CID 134940719

IUPACmethyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate
SMILESC=CC[C@H](N[S@](=O)C(C)(C)C)c1c(OC)cc(OC)cc1C(=O)OC
InChIInChI=1S/C18H27NO5S/c1-8-9-14(19-25(21)18(2,3)4)16-13(17(20)24-7)10-12(22-5)11-15(16)23-6/h8,10-11,14,19H,1,9H2,2-7H3/t14-,25+/m0/s1
InChIKeyPINLFHWAGGPYGS-HWRSSNJWSA-N
MW369.48 g/mol
LogP3.16
Rot. Bonds8

About methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate

methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate (PubChem CID 134940719) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate
PubChem CID134940719
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Namemethyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate
SMILESC=CC[C@H](N[S@](=O)C(C)(C)C)c1c(OC)cc(OC)cc1C(=O)OC
InChIInChI=1S/C18H27NO5S/c1-8-9-14(19-25(21)18(2,3)4)16-13(17(20)24-7)10-12(22-5)11-15(16)23-6/h8,10-11,14,19H,1,9H2,2-7H3/t14-,25+/m0/s1
InChIKeyPINLFHWAGGPYGS-HWRSSNJWSA-N
XLogP3.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate (CID 134940719) is methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate is C=CC[C@H](N[S@](=O)C(C)(C)C)c1c(OC)cc(OC)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate?
The InChIKey is PINLFHWAGGPYGS-HWRSSNJWSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-8-9-14(19-25(21)18(2,3)4)16-13(17(20)24-7)10-12(22-5)11-15(16)23-6/h8,10-11,14,19H,1,9H2,2-7H3/t14-,25+/m0/s1.
What are the key properties of methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate?
methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate has a molecular weight of 369.48 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]but-3-enyl]-3,5-dimethoxybenzoate is sourced from PubChem (CID 134940719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).