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

C9H12BrNO3S — CID 103254841

IUPAC4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO3S/c10-6-1-8(15-5-6)4-11-3-7(12)2-9(13)14/h1,5,7,11-12H,2-4H2,(H,13,14)
InChIKeyPGIMZLCHVSJLGP-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.44
Rot. Bonds6

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

4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid (PubChem CID 103254841) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid
PubChem CID103254841
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO3S/c10-6-1-8(15-5-6)4-11-3-7(12)2-9(13)14/h1,5,7,11-12H,2-4H2,(H,13,14)
InChIKeyPGIMZLCHVSJLGP-UHFFFAOYSA-N
XLogP1.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol
CID 6936886
(3S)-1-[(4-bromothiophen-2-yl)methyl]piperidin-1-ium-3-ol
CID 6936887
3-[(4-Bromothiophen-2-yl)methylamino]propanoic acid
CID 43139799
1-{[(4-Bromothiophen-2-yl)methyl]amino}propan-2-ol
CID 43392242
4-[(5-Bromothiophen-2-yl)methylamino]butanoic acid
CID 43473404
4-[(4-Bromothiophen-2-yl)methylamino]butan-1-ol
CID 49945044
(2S)-1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 51681147
(2R)-1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 51681149
(2S)-2-[(4-bromothiophen-2-yl)methylamino]propanoic acid
CID 52169914
(2R)-2-[(4-bromothiophen-2-yl)methylamino]propanoic acid
CID 52169916
2-[[(4-Bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 54984381
Methyl 4-[(4-bromothiophen-2-yl)methylamino]butanoate
CID 60782478

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid (CID 103254841) is 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid is O=C(O)CC(O)CNCc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
The InChIKey is PGIMZLCHVSJLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c10-6-1-8(15-5-6)4-11-3-7(12)2-9(13)14/h1,5,7,11-12H,2-4H2,(H,13,14).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid has a molecular weight of 294.17 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 103254841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).