4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid

C10H14BrNO3S — CID 82770166

IUPAC4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid
SMILESCN(Cc1cc(Br)cs1)CC(O)CC(=O)O
InChIInChI=1S/C10H14BrNO3S/c1-12(4-8(13)3-10(14)15)5-9-2-7(11)6-16-9/h2,6,8,13H,3-5H2,1H3,(H,14,15)
InChIKeyZLNNFVNJFGMZIQ-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.78
Rot. Bonds6

About 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid

4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid (PubChem CID 82770166) has the molecular formula C10H14BrNO3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid
PubChem CID82770166
Molecular FormulaC10H14BrNO3S
Molecular Weight308.20 g/mol
Exact Mass306.99
IUPAC Name4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid
SMILESCN(Cc1cc(Br)cs1)CC(O)CC(=O)O
InChIInChI=1S/C10H14BrNO3S/c1-12(4-8(13)3-10(14)15)5-9-2-7(11)6-16-9/h2,6,8,13H,3-5H2,1H3,(H,14,15)
InChIKeyZLNNFVNJFGMZIQ-UHFFFAOYSA-N
XLogP1.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 751087
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CID 3116742
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CID 55134801
CID 55134801
CID 55147482
CID 55147482
CID 55208008
CID 55208008
CID 55252471
CID 55252471
CID 60782880
CID 60782880
CID 60948936
CID 60948936
CID 61568659
CID 61568659
CID 61568660
CID 61568660

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid (CID 82770166) is 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid is CN(Cc1cc(Br)cs1)CC(O)CC(=O)O.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid?
The InChIKey is ZLNNFVNJFGMZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3S/c1-12(4-8(13)3-10(14)15)5-9-2-7(11)6-16-9/h2,6,8,13H,3-5H2,1H3,(H,14,15).
What are the key properties of 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid?
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid has a molecular weight of 308.20 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 82770166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).