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

C15H19NO3S — CID 124687576

IUPAC4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)[C@H]1SCCc2ccccc21
InChIInChI=1S/C15H19NO3S/c1-16(9-4-7-13(17)18)15(19)14-12-6-3-2-5-11(12)8-10-20-14/h2-3,5-6,14H,4,7-10H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyRWBWCTPFPJXDJS-AWEZNQCLSA-N
MW293.39 g/mol
LogP2.34
Rot. Bonds5

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

4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid (PubChem CID 124687576) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid
PubChem CID124687576
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)[C@H]1SCCc2ccccc21
InChIInChI=1S/C15H19NO3S/c1-16(9-4-7-13(17)18)15(19)14-12-6-3-2-5-11(12)8-10-20-14/h2-3,5-6,14H,4,7-10H2,1H3,(H,17,18)/t14-/m0/s1
InChIKeyRWBWCTPFPJXDJS-AWEZNQCLSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-hydroxycyclohexyl)methyl]-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 110003994
4-[methyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]butanoic acid
CID 65261957
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
N-methyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995052
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
N-propyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119532727
(2S)-3-[cyclopropyl-[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-2-methylpropanoic acid
CID 124690858
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-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
4-[[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]-methylamino]butanoic acid
CID 99845719
(1S)-N-(2-cyanoethyl)-N-(oxan-4-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 96561931

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid (CID 124687576) is 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)[C@H]1SCCc2ccccc21.
What is the InChIKey of 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid?
The InChIKey is RWBWCTPFPJXDJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-16(9-4-7-13(17)18)15(19)14-12-6-3-2-5-11(12)8-10-20-14/h2-3,5-6,14H,4,7-10H2,1H3,(H,17,18)/t14-/m0/s1.
What are the key properties of 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid?
4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 124687576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).