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

C14H19NO4S — CID 117478973

IUPAC3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
SMILESCOc1cccc(C(N)CC(=O)O)c1OC1CCSC1
InChIInChI=1S/C14H19NO4S/c1-18-12-4-2-3-10(11(15)7-13(16)17)14(12)19-9-5-6-20-8-9/h2-4,9,11H,5-8,15H2,1H3,(H,16,17)
InChIKeyBDZOCPOCBKCYCP-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.05
Rot. Bonds6

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

3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid (PubChem CID 117478973) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
PubChem CID117478973
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
SMILESCOc1cccc(C(N)CC(=O)O)c1OC1CCSC1
InChIInChI=1S/C14H19NO4S/c1-18-12-4-2-3-10(11(15)7-13(16)17)14(12)19-9-5-6-20-8-9/h2-4,9,11H,5-8,15H2,1H3,(H,16,17)
InChIKeyBDZOCPOCBKCYCP-UHFFFAOYSA-N
XLogP2.05
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-[2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117421857
2-amino-1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]ethanol
CID 117426819
2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117453883
3-cyclopropyl-3-(2-cyclopropyloxy-3-methoxyphenyl)propanoic acid
CID 117442474
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
CID 117420326
3-(2-cyclobutyloxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117469192
3-cyclopropyl-3-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117490730
2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
CID 117453873
(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 9152418
3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
CID 117496281
1-[[3-methoxy-2-(thiolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117448469

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid (CID 117478973) is 3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid is COc1cccc(C(N)CC(=O)O)c1OC1CCSC1.
What is the InChIKey of 3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid?
The InChIKey is BDZOCPOCBKCYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-18-12-4-2-3-10(11(15)7-13(16)17)14(12)19-9-5-6-20-8-9/h2-4,9,11H,5-8,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid?
3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117478973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).