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

C14H19NO2S — CID 117417985

IUPAC3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cccc(C2CCSCC2)c1
InChIInChI=1S/C14H19NO2S/c15-13(9-14(16)17)12-3-1-2-11(8-12)10-4-6-18-7-5-10/h1-3,8,10,13H,4-7,9,15H2,(H,16,17)
InChIKeyJWZSYWOJGJNUDR-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.77
Rot. Bonds4

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

3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid (PubChem CID 117417985) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid
PubChem CID117417985
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cccc(C2CCSCC2)c1
InChIInChI=1S/C14H19NO2S/c15-13(9-14(16)17)12-3-1-2-11(8-12)10-4-6-18-7-5-10/h1-3,8,10,13H,4-7,9,15H2,(H,16,17)
InChIKeyJWZSYWOJGJNUDR-UHFFFAOYSA-N
XLogP2.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(3-cyclobutylphenyl)propanoic acid
CID 83837155
4-amino-4-(3-cyclopentylphenyl)butanoic acid
CID 117371345
4-amino-3-(3-cyclopropylphenyl)butanoic acid
CID 79978164
methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate
CID 117420311
3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117379776
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
(3R)-3-(3-cyclopropylphenyl)-3-formamidopropanoic acid
CID 79984518
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117402253
4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid
CID 117494216
3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 117417180
2,2-dimethyl-3-[3-(thian-4-yl)phenyl]propanoic acid
CID 117446763
3-cyclopropyl-3-[3-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117485723

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid (CID 117417985) is 3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid is NC(CC(=O)O)c1cccc(C2CCSCC2)c1.
What is the InChIKey of 3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid?
The InChIKey is JWZSYWOJGJNUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c15-13(9-14(16)17)12-3-1-2-11(8-12)10-4-6-18-7-5-10/h1-3,8,10,13H,4-7,9,15H2,(H,16,17).
What are the key properties of 3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid?
3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid has a molecular weight of 265.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(thian-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 117417985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).