methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate

C21H22N2O3S — CID 172873755

IUPACmethyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NCc1cc2ccccc2nc1SC
InChIInChI=1S/C21H22N2O3S/c1-26-21(25)19(11-14-7-9-17(24)10-8-14)22-13-16-12-15-5-3-4-6-18(15)23-20(16)27-2/h3-10,12,19,22,24H,11,13H2,1-2H3
InChIKeyWIDVPHSBAXLSEU-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.54
Rot. Bonds7

About methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate

methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate (PubChem CID 172873755) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate
PubChem CID172873755
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NCc1cc2ccccc2nc1SC
InChIInChI=1S/C21H22N2O3S/c1-26-21(25)19(11-14-7-9-17(24)10-8-14)22-13-16-12-15-5-3-4-6-18(15)23-20(16)27-2/h3-10,12,19,22,24H,11,13H2,1-2H3
InChIKeyWIDVPHSBAXLSEU-UHFFFAOYSA-N
XLogP3.54
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
methyl (2S)-3-naphthalen-2-yl-2-(propan-2-ylamino)propanoate
CID 126517010
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
methyl (2S)-3-(4-hydroxyphenyl)-2-(pyridin-4-ylmethoxycarbonylamino)propanoate
CID 131740234
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate (CID 172873755) is methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate is COC(=O)C(Cc1ccc(O)cc1)NCc1cc2ccccc2nc1SC.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate?
The InChIKey is WIDVPHSBAXLSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-26-21(25)19(11-14-7-9-17(24)10-8-14)22-13-16-12-15-5-3-4-6-18(15)23-20(16)27-2/h3-10,12,19,22,24H,11,13H2,1-2H3.
What are the key properties of methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate?
methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate has a molecular weight of 382.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)-2-[(2-methylsulfanylquinolin-3-yl)methylamino]propanoate is sourced from PubChem (CID 172873755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).