(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid

C13H15NO3S — CID 119244164

IUPAC(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
SMILESC[C@@H](NC(=O)C1SCCc2ccccc21)C(=O)O
InChIInChI=1S/C13H15NO3S/c1-8(13(16)17)14-12(15)11-10-5-3-2-4-9(10)6-7-18-11/h2-5,8,11H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-,11?/m1/s1
InChIKeyUSLADTBNOYIVCE-RZZZFEHKSA-N
MW265.33 g/mol
LogP1.61
Rot. Bonds3

About (2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid

(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid (PubChem CID 119244164) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
PubChem CID119244164
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
SMILESC[C@@H](NC(=O)C1SCCc2ccccc21)C(=O)O
InChIInChI=1S/C13H15NO3S/c1-8(13(16)17)14-12(15)11-10-5-3-2-4-9(10)6-7-18-11/h2-5,8,11H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-,11?/m1/s1
InChIKeyUSLADTBNOYIVCE-RZZZFEHKSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
3-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-3-phenylpropanoic acid
CID 119166892
(2S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)propanoic acid
CID 119238189
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
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
(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid
CID 125120913
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)propanoic acid
CID 66396862
(1S)-N-[(1R,2S)-1-(2-chloro-6-fluorophenyl)-1-hydroxypropan-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 97069001
N-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 75398710
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid?
The IUPAC name of (2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid (CID 119244164) is (2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid is C[C@@H](NC(=O)C1SCCc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid?
The InChIKey is USLADTBNOYIVCE-RZZZFEHKSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-8(13(16)17)14-12(15)11-10-5-3-2-4-9(10)6-7-18-11/h2-5,8,11H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-,11?/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid?
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid has a molecular weight of 265.33 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid is sourced from PubChem (CID 119244164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).