3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid

C18H21NO4S — CID 70619209

IUPAC3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(O)COc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c20-16(13-24-11-10-18(21)22)12-23-17-8-6-15(7-9-17)19-14-4-2-1-3-5-14/h1-9,16,19-20H,10-13H2,(H,21,22)
InChIKeyCJGUJYWOPGNEFI-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.38
Rot. Bonds10

About 3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid

3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid (PubChem CID 70619209) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid
PubChem CID70619209
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(O)COc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c20-16(13-24-11-10-18(21)22)12-23-17-8-6-15(7-9-17)19-14-4-2-1-3-5-14/h1-9,16,19-20H,10-13H2,(H,21,22)
InChIKeyCJGUJYWOPGNEFI-UHFFFAOYSA-N
XLogP3.38
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-anilinophenoxy)pentanoic acid
CID 43519556
methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate
CID 62268640
3-(2-hydroxy-3-phenoxypropyl)sulfanylpropane-1,2-diol
CID 10967176
N-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]-3-methylsulfanylpropanamide
CID 10498811
2-(4-anilinophenoxy)propanoic acid
CID 43519559
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
(2S)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]pentanedioic acid
CID 40548603
N-(4-anilinophenyl)-N'-(4-ethoxyphenyl)oxamide
CID 108514453
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid (CID 70619209) is 3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid is O=C(O)CCSCC(O)COc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid?
The InChIKey is CJGUJYWOPGNEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c20-16(13-24-11-10-18(21)22)12-23-17-8-6-15(7-9-17)19-14-4-2-1-3-5-14/h1-9,16,19-20H,10-13H2,(H,21,22).
What are the key properties of 3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid?
3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-anilinophenoxy)-2-hydroxypropyl]sulfanylpropanoic acid is sourced from PubChem (CID 70619209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).