2-[(4-methylthiophen-2-yl)amino]propanoic acid

C8H11NO2S — CID 67530841

IUPAC2-[(4-methylthiophen-2-yl)amino]propanoic acid
SMILESCc1csc(NC(C)C(=O)O)c1
InChIInChI=1S/C8H11NO2S/c1-5-3-7(12-4-5)9-6(2)8(10)11/h3-4,6,9H,1-2H3,(H,10,11)
InChIKeyBBHWTXKPTNRWSP-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.94
Rot. Bonds3

About 2-[(4-methylthiophen-2-yl)amino]propanoic acid

2-[(4-methylthiophen-2-yl)amino]propanoic acid (PubChem CID 67530841) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-[(4-methylthiophen-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methylthiophen-2-yl)amino]propanoic acid
PubChem CID67530841
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name2-[(4-methylthiophen-2-yl)amino]propanoic acid
SMILESCc1csc(NC(C)C(=O)O)c1
InChIInChI=1S/C8H11NO2S/c1-5-3-7(12-4-5)9-6(2)8(10)11/h3-4,6,9H,1-2H3,(H,10,11)
InChIKeyBBHWTXKPTNRWSP-UHFFFAOYSA-N
XLogP1.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Thienylglycine
CID 21071957
(2S)-2-(thiophen-2-ylamino)propanoic acid
CID 18339629
2-Thienyl-DL-alanine
CID 18378025
Thienylalanine ethyl ester
CID 18391602
Thienyl-serine
CID 54412027
4-Phosphothiophen-2-yl alanine
CID 117940717
3-Methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid
CID 20482777
2-[[3-(Trifluoromethyl)thiophen-2-yl]amino]acetic acid
CID 67782487
(2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid
CID 70536384
2-Fluoro-3-sulfanyl-2-(thiophen-2-ylamino)propanoic acid
CID 118494951
3-[[4-(Trifluoromethyl)thiophen-2-yl]amino]butanoic acid
CID 140363303
3-(Thiophen-2-ylamino)propanoic acid
CID 268925

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylthiophen-2-yl)amino]propanoic acid?
The IUPAC name of 2-[(4-methylthiophen-2-yl)amino]propanoic acid (CID 67530841) is 2-[(4-methylthiophen-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-methylthiophen-2-yl)amino]propanoic acid?
The canonical SMILES for 2-[(4-methylthiophen-2-yl)amino]propanoic acid is Cc1csc(NC(C)C(=O)O)c1.
What is the InChIKey of 2-[(4-methylthiophen-2-yl)amino]propanoic acid?
The InChIKey is BBHWTXKPTNRWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-5-3-7(12-4-5)9-6(2)8(10)11/h3-4,6,9H,1-2H3,(H,10,11).
What are the key properties of 2-[(4-methylthiophen-2-yl)amino]propanoic acid?
2-[(4-methylthiophen-2-yl)amino]propanoic acid has a molecular weight of 185.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylthiophen-2-yl)amino]propanoic acid is sourced from PubChem (CID 67530841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).