2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid

C9H13BrN2O2S — CID 115241127

IUPAC2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid
SMILESCN(CCC(N)C(=O)O)c1cc(Br)cs1
InChIInChI=1S/C9H13BrN2O2S/c1-12(3-2-7(11)9(13)14)8-4-6(10)5-15-8/h4-5,7H,2-3,11H2,1H3,(H,13,14)
InChIKeyAHDGQUMUFORQBA-UHFFFAOYSA-N
MW293.19 g/mol
LogP1.75
Rot. Bonds5

About 2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid

2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid (PubChem CID 115241127) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is 2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid
PubChem CID115241127
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Name2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid
SMILESCN(CCC(N)C(=O)O)c1cc(Br)cs1
InChIInChI=1S/C9H13BrN2O2S/c1-12(3-2-7(11)9(13)14)8-4-6(10)5-15-8/h4-5,7H,2-3,11H2,1H3,(H,13,14)
InChIKeyAHDGQUMUFORQBA-UHFFFAOYSA-N
XLogP1.75
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid?
The IUPAC name of 2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid (CID 115241127) is 2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid is CN(CCC(N)C(=O)O)c1cc(Br)cs1.
What is the InChIKey of 2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid?
The InChIKey is AHDGQUMUFORQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-12(3-2-7(11)9(13)14)8-4-6(10)5-15-8/h4-5,7H,2-3,11H2,1H3,(H,13,14).
What are the key properties of 2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid?
2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid has a molecular weight of 293.19 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-bromothiophen-2-yl)-methylamino]butanoic acid is sourced from PubChem (CID 115241127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).