2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C15H19NO4S — CID 65059735

IUPAC2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C1CCS(=O)(=O)C1)C1CCc2ccccc21
InChIInChI=1S/C15H19NO4S/c17-15(18)9-16(12-7-8-21(19,20)10-12)14-6-5-11-3-1-2-4-13(11)14/h1-4,12,14H,5-10H2,(H,17,18)
InChIKeyNUXYTNNJLATKLA-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.25
Rot. Bonds4

About 2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 65059735) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID65059735
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C1CCS(=O)(=O)C1)C1CCc2ccccc21
InChIInChI=1S/C15H19NO4S/c17-15(18)9-16(12-7-8-21(19,20)10-12)14-6-5-11-3-1-2-4-13(11)14/h1-4,12,14H,5-10H2,(H,17,18)
InChIKeyNUXYTNNJLATKLA-UHFFFAOYSA-N
XLogP1.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide
CID 51730947
2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 47056938
2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60510407
2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60514088
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-[carboxymethyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 118026801
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
N-(2-cyanoethyl)-2-[cyclopropyl(2,3-dihydro-1H-inden-1-yl)amino]acetamide
CID 51097225
2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 118026509
2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
CID 65059686

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 65059735) is 2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(C1CCS(=O)(=O)C1)C1CCc2ccccc21.
What is the InChIKey of 2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is NUXYTNNJLATKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-15(18)9-16(12-7-8-21(19,20)10-12)14-6-5-11-3-1-2-4-13(11)14/h1-4,12,14H,5-10H2,(H,17,18).
What are the key properties of 2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 309.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 65059735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).