4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid

C12H18BrNO3S — CID 115123172

IUPAC4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)(CNCC(O)CC(=O)O)c1cc(Br)cs1
InChIInChI=1S/C12H18BrNO3S/c1-12(2,10-3-8(13)6-18-10)7-14-5-9(15)4-11(16)17/h3,6,9,14-15H,4-5,7H2,1-2H3,(H,16,17)
InChIKeyRYLCBZUDKJQYPT-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.21
Rot. Bonds7

About 4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid

4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid (PubChem CID 115123172) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid
PubChem CID115123172
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)(CNCC(O)CC(=O)O)c1cc(Br)cs1
InChIInChI=1S/C12H18BrNO3S/c1-12(2,10-3-8(13)6-18-10)7-14-5-9(15)4-11(16)17/h3,6,9,14-15H,4-5,7H2,1-2H3,(H,16,17)
InChIKeyRYLCBZUDKJQYPT-UHFFFAOYSA-N
XLogP2.21
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-Bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82770166
Ethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-hydroxybutanoate
CID 82770167
Ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
CID 103235530
3-Hydroxy-4-(2-thiophen-2-ylethylamino)butanoic acid
CID 103235571
Ethyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 103241101
4-[(5-Bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid
CID 103241182
3-Hydroxy-4-(1-thiophen-2-ylpropan-2-ylamino)butanoic acid
CID 103251853
4-[(4,5-Dimethylthiophen-2-yl)methylamino]-3-hydroxybutanoic acid
CID 103252260
Ethyl 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 103254802
4-[(4-Bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid
CID 103254841
Ethyl 3-hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoate
CID 103257584
3-Hydroxy-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 103257619

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid (CID 115123172) is 4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid is CC(C)(CNCC(O)CC(=O)O)c1cc(Br)cs1.
What is the InChIKey of 4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid?
The InChIKey is RYLCBZUDKJQYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-12(2,10-3-8(13)6-18-10)7-14-5-9(15)4-11(16)17/h3,6,9,14-15H,4-5,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid?
4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid has a molecular weight of 336.25 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 115123172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).