3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid

C16H21NO5S — CID 119233149

IUPAC3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H21NO5S/c1-17(9-7-16(19)20)15(18)8-10-23(21,22)14-6-5-12-3-2-4-13(12)11-14/h5-6,11H,2-4,7-10H2,1H3,(H,19,20)
InChIKeyVLYCROMIMOUTQY-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.27
Rot. Bonds7

About 3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid

3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid (PubChem CID 119233149) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid
PubChem CID119233149
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C16H21NO5S/c1-17(9-7-16(19)20)15(18)8-10-23(21,22)14-6-5-12-3-2-4-13(12)11-14/h5-6,11H,2-4,7-10H2,1H3,(H,19,20)
InChIKeyVLYCROMIMOUTQY-UHFFFAOYSA-N
XLogP1.27
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-anilino-2-oxoethyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide
CID 55706970
N-[(2,4-difluorophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide
CID 55688025
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
3-[methyl-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]propanoic acid
CID 60989072
3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-methylamino]propanoic acid
CID 60989186
N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide
CID 55975322
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-one
CID 64642185
2-[2,3-dihydro-1H-inden-5-ylsulfonyl(methyl)amino]acetic acid
CID 43084240
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one
CID 64641999
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[2-(methylamino)propyl]propanamide
CID 120826990
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 120507153
4-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-methylamino]butanoic acid
CID 43240409

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid (CID 119233149) is 3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid?
The InChIKey is VLYCROMIMOUTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-17(9-7-16(19)20)15(18)8-10-23(21,22)14-6-5-12-3-2-4-13(12)11-14/h5-6,11H,2-4,7-10H2,1H3,(H,19,20).
What are the key properties of 3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid?
3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119233149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).