2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C22H29NO4S — CID 66528192

IUPAC2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1cc(CNC(CCSC)C(=O)O)ccc1OCc1ccccc1C
InChIInChI=1S/C22H29NO4S/c1-4-26-21-13-17(14-23-19(22(24)25)11-12-28-3)9-10-20(21)27-15-18-8-6-5-7-16(18)2/h5-10,13,19,23H,4,11-12,14-15H2,1-3H3,(H,24,25)
InChIKeyNSTPMBSUWHWIIY-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.27
Rot. Bonds12

About 2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66528192) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66528192
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1cc(CNC(CCSC)C(=O)O)ccc1OCc1ccccc1C
InChIInChI=1S/C22H29NO4S/c1-4-26-21-13-17(14-23-19(22(24)25)11-12-28-3)9-10-20(21)27-15-18-8-6-5-7-16(18)2/h5-10,13,19,23H,4,11-12,14-15H2,1-3H3,(H,24,25)
InChIKeyNSTPMBSUWHWIIY-UHFFFAOYSA-N
XLogP4.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528181
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66534930
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527973
2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527996
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
(2R)-1-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997036
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
2-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563026
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527388
(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99796576
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66528192) is 2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is CCOc1cc(CNC(CCSC)C(=O)O)ccc1OCc1ccccc1C.
What is the InChIKey of 2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is NSTPMBSUWHWIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-4-26-21-13-17(14-23-19(22(24)25)11-12-28-3)9-10-20(21)27-15-18-8-6-5-7-16(18)2/h5-10,13,19,23H,4,11-12,14-15H2,1-3H3,(H,24,25).
What are the key properties of 2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 403.54 g/mol, XLogP of 4.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66528192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).