3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid

C19H19NO3S — CID 119166892

IUPAC3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1SCCc2ccccc21)c1ccccc1
InChIInChI=1S/C19H19NO3S/c21-17(22)12-16(14-7-2-1-3-8-14)20-19(23)18-15-9-5-4-6-13(15)10-11-24-18/h1-9,16,18H,10-12H2,(H,20,23)(H,21,22)
InChIKeyNSTGEORUNGKLLU-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.35
Rot. Bonds5

About 3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid

3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid (PubChem CID 119166892) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
PubChem CID119166892
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1SCCc2ccccc21)c1ccccc1
InChIInChI=1S/C19H19NO3S/c21-17(22)12-16(14-7-2-1-3-8-14)20-19(23)18-15-9-5-4-6-13(15)10-11-24-18/h1-9,16,18H,10-12H2,(H,20,23)(H,21,22)
InChIKeyNSTGEORUNGKLLU-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
N-[1-(2H-tetrazol-5-yl)butyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71920455
N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 75398710
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 119994936
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111478151

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid (CID 119166892) is 3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid is O=C(O)CC(NC(=O)C1SCCc2ccccc21)c1ccccc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid?
The InChIKey is NSTGEORUNGKLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c21-17(22)12-16(14-7-2-1-3-8-14)20-19(23)18-15-9-5-4-6-13(15)10-11-24-18/h1-9,16,18H,10-12H2,(H,20,23)(H,21,22).
What are the key properties of 3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid?
3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid has a molecular weight of 341.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 119166892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).