3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid

C21H22N2O2S2 — CID 68554566

IUPAC3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2nc(C3Cc4ccccc4C3)cs2)s1
InChIInChI=1S/C21H22N2O2S2/c1-14-6-7-18(27-14)12-23(9-8-20(24)25)21-22-19(13-26-21)17-10-15-4-2-3-5-16(15)11-17/h2-7,13,17H,8-12H2,1H3,(H,24,25)
InChIKeyVAJDUMMJGKEFNF-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.88
Rot. Bonds7

About 3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid

3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid (PubChem CID 68554566) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid
PubChem CID68554566
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)c2nc(C3Cc4ccccc4C3)cs2)s1
InChIInChI=1S/C21H22N2O2S2/c1-14-6-7-18(27-14)12-23(9-8-20(24)25)21-22-19(13-26-21)17-10-15-4-2-3-5-16(15)11-17/h2-7,13,17H,8-12H2,1H3,(H,24,25)
InChIKeyVAJDUMMJGKEFNF-UHFFFAOYSA-N
XLogP4.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid (CID 68554566) is 3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid is Cc1ccc(CN(CCC(=O)O)c2nc(C3Cc4ccccc4C3)cs2)s1.
What is the InChIKey of 3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
The InChIKey is VAJDUMMJGKEFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-14-6-7-18(27-14)12-23(9-8-20(24)25)21-22-19(13-26-21)17-10-15-4-2-3-5-16(15)11-17/h2-7,13,17H,8-12H2,1H3,(H,24,25).
What are the key properties of 3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid?
3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid has a molecular weight of 398.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazol-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 68554566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).