2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid

C13H16BrNO4S — CID 119241942

IUPAC2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCOc1ccc(Br)cc1CC(=O)NCCSCC(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-19-11-3-2-10(14)6-9(11)7-12(16)15-4-5-20-8-13(17)18/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyNQDWMRHPKSHGML-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.93
Rot. Bonds8

About 2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241942) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241942
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCOc1ccc(Br)cc1CC(=O)NCCSCC(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-19-11-3-2-10(14)6-9(11)7-12(16)15-4-5-20-8-13(17)18/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyNQDWMRHPKSHGML-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 119234651
2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242624
2-(5-bromo-2-methoxyphenyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119506812
N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
CID 119497012
2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241786
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 119187587
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
2-(5-bromo-2-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392447
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119244111

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid (CID 119241942) is 2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid is COc1ccc(Br)cc1CC(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is NQDWMRHPKSHGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-19-11-3-2-10(14)6-9(11)7-12(16)15-4-5-20-8-13(17)18/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 362.25 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).