3-amino-3-(5-benzylthiophen-2-yl)propanoic acid

C14H15NO2S — CID 135367524

IUPAC3-amino-3-(5-benzylthiophen-2-yl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C14H15NO2S/c15-12(9-14(16)17)13-7-6-11(18-13)8-10-4-2-1-3-5-10/h1-7,12H,8-9,15H2,(H,16,17)
InChIKeyFWUMVQDSSNKPNE-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.81
Rot. Bonds5

About 3-amino-3-(5-benzylthiophen-2-yl)propanoic acid

3-amino-3-(5-benzylthiophen-2-yl)propanoic acid (PubChem CID 135367524) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-amino-3-(5-benzylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-benzylthiophen-2-yl)propanoic acid
PubChem CID135367524
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-amino-3-(5-benzylthiophen-2-yl)propanoic acid
SMILESNC(CC(=O)O)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C14H15NO2S/c15-12(9-14(16)17)13-7-6-11(18-13)8-10-4-2-1-3-5-10/h1-7,12H,8-9,15H2,(H,16,17)
InChIKeyFWUMVQDSSNKPNE-UHFFFAOYSA-N
XLogP2.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-[5-[(2-methylphenyl)methyl]thiophen-2-yl]propanoic acid
CID 135366831
(3R)-3-amino-3-(5-fluorothiophen-2-yl)propanoic acid
CID 130682565
(3R)-3-amino-3-(5-cyanothiophen-2-yl)propanoic acid
CID 130675880
3-amino-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]propanoic acid
CID 170872483
5-benzylthiophene-2-carbonyl chloride
CID 175504099
3-amino-3-(4-phenylthiophen-2-yl)propanoic acid
CID 53417380
methyl (3S)-3-amino-3-(5-ethylthiophen-2-yl)propanoate;hydrochloride
CID 171243576
3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid
CID 135366929
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-benzylthiophen-2-yl)propanoic acid?
The IUPAC name of 3-amino-3-(5-benzylthiophen-2-yl)propanoic acid (CID 135367524) is 3-amino-3-(5-benzylthiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-benzylthiophen-2-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-benzylthiophen-2-yl)propanoic acid is NC(CC(=O)O)c1ccc(Cc2ccccc2)s1.
What is the InChIKey of 3-amino-3-(5-benzylthiophen-2-yl)propanoic acid?
The InChIKey is FWUMVQDSSNKPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c15-12(9-14(16)17)13-7-6-11(18-13)8-10-4-2-1-3-5-10/h1-7,12H,8-9,15H2,(H,16,17).
What are the key properties of 3-amino-3-(5-benzylthiophen-2-yl)propanoic acid?
3-amino-3-(5-benzylthiophen-2-yl)propanoic acid has a molecular weight of 261.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-benzylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 135367524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).