methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate

C13H19NO4S — CID 62268640

IUPACmethyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(O)COc1ccc(N)cc1
InChIInChI=1S/C13H19NO4S/c1-17-13(16)6-7-19-9-11(15)8-18-12-4-2-10(14)3-5-12/h2-5,11,15H,6-9,14H2,1H3
InChIKeyMKBVKPYBHMGOBF-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.30
Rot. Bonds8

About methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate

methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate (PubChem CID 62268640) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate
PubChem CID62268640
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(O)COc1ccc(N)cc1
InChIInChI=1S/C13H19NO4S/c1-17-13(16)6-7-19-9-11(15)8-18-12-4-2-10(14)3-5-12/h2-5,11,15H,6-9,14H2,1H3
InChIKeyMKBVKPYBHMGOBF-UHFFFAOYSA-N
XLogP1.30
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenoxy)-3-pentylsulfanylpropan-2-ol
CID 107748428
methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate
CID 82182992
methyl 3-[[3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropoxy]-3-oxopropyl]disulfanyl]propanoate
CID 164762983
3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid
CID 70619209
methyl 3-[2-hydroxy-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]sulfanylpropanoate
CID 157247547
methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate
CID 55055690
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
(4-methoxyphenyl)methyl 3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 10709356
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
3-(4-aminophenoxy)-2-hydroxypropanoic acid
CID 166746246
methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
CID 60643410
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate (CID 62268640) is methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate is COC(=O)CCSCC(O)COc1ccc(N)cc1.
What is the InChIKey of methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate?
The InChIKey is MKBVKPYBHMGOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-17-13(16)6-7-19-9-11(15)8-18-12-4-2-10(14)3-5-12/h2-5,11,15H,6-9,14H2,1H3.
What are the key properties of methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate?
methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate has a molecular weight of 285.36 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate is sourced from PubChem (CID 62268640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).