(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid

C14H17NO3S — CID 125120913

IUPAC(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)[C@@H]1SCCc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-9(14(17)18)15(2)13(16)12-11-6-4-3-5-10(11)7-8-19-12/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)/t9-,12+/m0/s1
InChIKeyRTAARYZMNUDYPT-JOYOIKCWSA-N
MW279.36 g/mol
LogP1.95
Rot. Bonds3

About (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid

(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid (PubChem CID 125120913) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid
PubChem CID125120913
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)[C@@H]1SCCc2ccccc21
InChIInChI=1S/C14H17NO3S/c1-9(14(17)18)15(2)13(16)12-11-6-4-3-5-10(11)7-8-19-12/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)/t9-,12+/m0/s1
InChIKeyRTAARYZMNUDYPT-JOYOIKCWSA-N
XLogP1.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid with MolForge

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Related Compounds

(2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid
CID 124690858
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid
CID 124687576
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 110003994
N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119532727
N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995052
2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]propanoic acid
CID 55098742
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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid (CID 125120913) is (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)[C@@H]1SCCc2ccccc21.
What is the InChIKey of (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid?
The InChIKey is RTAARYZMNUDYPT-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(14(17)18)15(2)13(16)12-11-6-4-3-5-10(11)7-8-19-12/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)/t9-,12+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid?
(2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid has a molecular weight of 279.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 125120913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).