2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid

C15H22BrNO4S — CID 66537468

IUPAC2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1c(OC)ccc(Br)c1CNC(CCSC)C(=O)O
InChIInChI=1S/C15H22BrNO4S/c1-4-21-14-10(11(16)5-6-13(14)20-2)9-17-12(15(18)19)7-8-22-3/h5-6,12,17H,4,7-9H2,1-3H3,(H,18,19)
InChIKeyIPCVIOBHMVMWOL-UHFFFAOYSA-N
MW392.32 g/mol
LogP3.15
Rot. Bonds10

About 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid

2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66537468) has the molecular formula C15H22BrNO4S and a molecular weight of 392.32 g/mol. Its IUPAC name is 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66537468
Molecular FormulaC15H22BrNO4S
Molecular Weight392.32 g/mol
Exact Mass391.05
IUPAC Name2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
SMILESCCOc1c(OC)ccc(Br)c1CNC(CCSC)C(=O)O
InChIInChI=1S/C15H22BrNO4S/c1-4-21-14-10(11(16)5-6-13(14)20-2)9-17-12(15(18)19)7-8-22-3/h5-6,12,17H,4,7-9H2,1-3H3,(H,18,19)
InChIKeyIPCVIOBHMVMWOL-UHFFFAOYSA-N
XLogP3.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66537455
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66535750
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527860
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66536555
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66534930
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99796576
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528823
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
2-[[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563026
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536547

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid (CID 66537468) is 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid is CCOc1c(OC)ccc(Br)c1CNC(CCSC)C(=O)O.
What is the InChIKey of 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is IPCVIOBHMVMWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4S/c1-4-21-14-10(11(16)5-6-13(14)20-2)9-17-12(15(18)19)7-8-22-3/h5-6,12,17H,4,7-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 392.32 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66537468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).