methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate

C17H25NO5S — CID 174322747

IUPACmethyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESC=CCS(=O)(=O)N(CCCC)C(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C17H25NO5S/c1-4-6-11-18(24(21,22)12-5-2)16(17(20)23-3)13-14-7-9-15(19)10-8-14/h5,7-10,16,19H,2,4,6,11-13H2,1,3H3
InChIKeyGKFHWOPMDIJLLP-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.09
Rot. Bonds10

About methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate

methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 174322747) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID174322747
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Namemethyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate
SMILESC=CCS(=O)(=O)N(CCCC)C(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C17H25NO5S/c1-4-6-11-18(24(21,22)12-5-2)16(17(20)23-3)13-14-7-9-15(19)10-8-14/h5,7-10,16,19H,2,4,6,11-13H2,1,3H3
InChIKeyGKFHWOPMDIJLLP-UHFFFAOYSA-N
XLogP2.09
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid
CID 174298948
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 141073623
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate
CID 145050952
methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 56601958
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
(2R)-2-amino-N-butyl-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104904581

Frequently Asked Questions

What is the IUPAC name of methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate (CID 174322747) is methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate is C=CCS(=O)(=O)N(CCCC)C(Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is GKFHWOPMDIJLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-4-6-11-18(24(21,22)12-5-2)16(17(20)23-3)13-14-7-9-15(19)10-8-14/h5,7-10,16,19H,2,4,6,11-13H2,1,3H3.
What are the key properties of methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate?
methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 355.46 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 174322747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).