methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate

C15H21NO2S — CID 43776174

IUPACmethyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC1CSCc2ccccc21)C(C)C
InChIInChI=1S/C15H21NO2S/c1-10(2)14(15(17)18-3)16-13-9-19-8-11-6-4-5-7-12(11)13/h4-7,10,13-14,16H,8-9H2,1-3H3/t13?,14-/m0/s1
InChIKeyFCDZFACFUYVULR-KZUDCZAMSA-N
MW279.40 g/mol
LogP2.76
Rot. Bonds4

About methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate

methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate (PubChem CID 43776174) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
PubChem CID43776174
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Namemethyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC1CSCc2ccccc21)C(C)C
InChIInChI=1S/C15H21NO2S/c1-10(2)14(15(17)18-3)16-13-9-19-8-11-6-4-5-7-12(11)13/h4-7,10,13-14,16H,8-9H2,1-3H3/t13?,14-/m0/s1
InChIKeyFCDZFACFUYVULR-KZUDCZAMSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate (CID 43776174) is methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate is COC(=O)[C@@H](NC1CSCc2ccccc21)C(C)C.
What is the InChIKey of methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate?
The InChIKey is FCDZFACFUYVULR-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10(2)14(15(17)18-3)16-13-9-19-8-11-6-4-5-7-12(11)13/h4-7,10,13-14,16H,8-9H2,1-3H3/t13?,14-/m0/s1.
What are the key properties of methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate?
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate has a molecular weight of 279.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate is sourced from PubChem (CID 43776174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).