3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid

C13H17NO3S — CID 117421857

IUPAC3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccccc1OC1CCSC1
InChIInChI=1S/C13H17NO3S/c14-11(7-13(15)16)10-3-1-2-4-12(10)17-9-5-6-18-8-9/h1-4,9,11H,5-8,14H2,(H,15,16)
InChIKeyLURRBJGNKLYETP-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.05
Rot. Bonds5

About 3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid

3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid (PubChem CID 117421857) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid
PubChem CID117421857
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1ccccc1OC1CCSC1
InChIInChI=1S/C13H17NO3S/c14-11(7-13(15)16)10-3-1-2-4-12(10)17-9-5-6-18-8-9/h1-4,9,11H,5-8,14H2,(H,15,16)
InChIKeyLURRBJGNKLYETP-UHFFFAOYSA-N
XLogP2.05
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117478973
2-[2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 115005219
2-[2-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117349636
3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
CID 117496281
3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid
CID 117483188
4-amino-4-[2-(1,1-dioxothietan-3-yl)oxyphenyl]butanoic acid
CID 117482244
4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117496275
3-[2-(thian-3-yloxy)phenyl]propanoic acid
CID 117420330
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
3-[2-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117349655
2-amino-1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]ethanol
CID 117426819
4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117477685

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid (CID 117421857) is 3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid is NC(CC(=O)O)c1ccccc1OC1CCSC1.
What is the InChIKey of 3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid?
The InChIKey is LURRBJGNKLYETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c14-11(7-13(15)16)10-3-1-2-4-12(10)17-9-5-6-18-8-9/h1-4,9,11H,5-8,14H2,(H,15,16).
What are the key properties of 3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid?
3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117421857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).