3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid

C15H21NO4S — CID 117496281

IUPAC3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)ccc1OC1CCCSC1
InChIInChI=1S/C15H21NO4S/c1-19-14-7-10(12(16)8-15(17)18)4-5-13(14)20-11-3-2-6-21-9-11/h4-5,7,11-12H,2-3,6,8-9,16H2,1H3,(H,17,18)
InChIKeyIFGWUMWBPLVHIO-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.44
Rot. Bonds6

About 3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid

3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid (PubChem CID 117496281) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
PubChem CID117496281
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)ccc1OC1CCCSC1
InChIInChI=1S/C15H21NO4S/c1-19-14-7-10(12(16)8-15(17)18)4-5-13(14)20-11-3-2-6-21-9-11/h4-5,7,11-12H,2-3,6,8-9,16H2,1H3,(H,17,18)
InChIKeyIFGWUMWBPLVHIO-UHFFFAOYSA-N
XLogP2.44
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117496275
3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493373
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117476009
2-[3-methoxy-4-(thian-3-yloxy)phenyl]propan-1-amine
CID 117451976
3-amino-3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493374
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 22022327
3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid
CID 117427330
2-amino-2-(4-cyclopentyloxy-3-methoxyphenyl)acetic acid
CID 77129521
(2S)-2-amino-2-(4-cyclopentyloxy-3-methoxyphenyl)acetic acid
CID 66513349
2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]propan-1-amine
CID 117422309
3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117478973

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid (CID 117496281) is 3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid is COc1cc(C(N)CC(=O)O)ccc1OC1CCCSC1.
What is the InChIKey of 3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid?
The InChIKey is IFGWUMWBPLVHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-19-14-7-10(12(16)8-15(17)18)4-5-13(14)20-11-3-2-6-21-9-11/h4-5,7,11-12H,2-3,6,8-9,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid?
3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.44, 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-4-(thian-3-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117496281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).