4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid

C9H12BrNO3S — CID 103241182

IUPAC4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C9H12BrNO3S/c10-8-2-1-7(15-8)5-11-4-6(12)3-9(13)14/h1-2,6,11-12H,3-5H2,(H,13,14)
InChIKeyKUTBJLBAFPTYKR-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.44
Rot. Bonds6

About 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid

4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid (PubChem CID 103241182) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid
PubChem CID103241182
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C9H12BrNO3S/c10-8-2-1-7(15-8)5-11-4-6(12)3-9(13)14/h1-2,6,11-12H,3-5H2,(H,13,14)
InChIKeyKUTBJLBAFPTYKR-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

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Related Compounds

3-[(5-Bromothiophen-2-yl)methylamino]propanoic acid
CID 43139866
1-{[(5-Bromothiophen-2-yl)methyl]amino}propan-2-ol
CID 43392245
2-[(5-Bromothiophen-2-yl)methylamino]propanoic acid
CID 43467211
2-[(5-Bromothiophen-2-yl)methylamino]-3-methylbutanoic acid
CID 43468287
4-[(5-Bromothiophen-2-yl)methylamino]butanoic acid
CID 43473404
2-[(5-Bromothiophen-2-yl)methylamino]pentanoic acid
CID 43631693
Methyl 4-[(5-bromothiophen-2-yl)methylamino]butanoate
CID 60782570
4-[(4-Bromothiophen-2-yl)methylamino]butanoic acid
CID 60782880
Methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]butanoate
CID 60999847
4-[1-(5-Bromothiophen-2-yl)ethylamino]butanoic acid
CID 60999848
4-[(5-Bromothiophen-2-yl)methylamino]-4-oxobutanoic acid
CID 61011483
3-[(5-Bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61011770

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid (CID 103241182) is 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid is O=C(O)CC(O)CNCc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
The InChIKey is KUTBJLBAFPTYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c10-8-2-1-7(15-8)5-11-4-6(12)3-9(13)14/h1-2,6,11-12H,3-5H2,(H,13,14).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid?
4-[(5-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-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 103241182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).