2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid

C16H24BrNO4S — CID 66527860

IUPAC2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
SMILESCCCOc1c(Br)cc(CNC(CCSC)C(=O)O)cc1OC
InChIInChI=1S/C16H24BrNO4S/c1-4-6-22-15-12(17)8-11(9-14(15)21-2)10-18-13(16(19)20)5-7-23-3/h8-9,13,18H,4-7,10H2,1-3H3,(H,19,20)
InChIKeyJMGMPEYBQOZCDV-UHFFFAOYSA-N
MW406.34 g/mol
LogP3.54
Rot. Bonds11

About 2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid

2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66527860) has the molecular formula C16H24BrNO4S and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66527860
Molecular FormulaC16H24BrNO4S
Molecular Weight406.34 g/mol
Exact Mass405.06
IUPAC Name2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
SMILESCCCOc1c(Br)cc(CNC(CCSC)C(=O)O)cc1OC
InChIInChI=1S/C16H24BrNO4S/c1-4-6-22-15-12(17)8-11(9-14(15)21-2)10-18-13(16(19)20)5-7-23-3/h8-9,13,18H,4-7,10H2,1-3H3,(H,19,20)
InChIKeyJMGMPEYBQOZCDV-UHFFFAOYSA-N
XLogP3.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66535750
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
2-[(6-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66537468
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine
CID 62732798
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 82685518
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528823
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827758
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527973

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid (CID 66527860) is 2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid is CCCOc1c(Br)cc(CNC(CCSC)C(=O)O)cc1OC.
What is the InChIKey of 2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is JMGMPEYBQOZCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO4S/c1-4-6-22-15-12(17)8-11(9-14(15)21-2)10-18-13(16(19)20)5-7-23-3/h8-9,13,18H,4-7,10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid?
2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 406.34 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66527860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).