3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid

C9H10BrNO3S — CID 114899923

IUPAC3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1ccc(Br)s1)(C(N)=O)C(=O)O
InChIInChI=1S/C9H10BrNO3S/c1-9(7(11)12,8(13)14)4-5-2-3-6(10)15-5/h2-3H,4H2,1H3,(H2,11,12)(H,13,14)
InChIKeyQFIYODBMUZPLSK-UHFFFAOYSA-N
MW292.15 g/mol
LogP1.63
Rot. Bonds4

About 3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid

3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 114899923) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is 3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID114899923
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1ccc(Br)s1)(C(N)=O)C(=O)O
InChIInChI=1S/C9H10BrNO3S/c1-9(7(11)12,8(13)14)4-5-2-3-6(10)15-5/h2-3H,4H2,1H3,(H2,11,12)(H,13,14)
InChIKeyQFIYODBMUZPLSK-UHFFFAOYSA-N
XLogP1.63
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899636
2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid
CID 62740253
1-(5-bromothiophen-2-yl)-2-phenylpropan-2-amine
CID 62622178
4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one
CID 116573509
3-[(5-bromothiophen-2-yl)methyl]pentan-3-amine
CID 62619965
2-[(5-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 78969414
2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 61265834
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 18073219
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
4-[1-(5-bromothiophen-2-yl)-2-hydroxypropan-2-yl]phenol
CID 83075163
tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 123182448
4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one
CID 116608350

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid (CID 114899923) is 3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid is CC(Cc1ccc(Br)s1)(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is QFIYODBMUZPLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c1-9(7(11)12,8(13)14)4-5-2-3-6(10)15-5/h2-3H,4H2,1H3,(H2,11,12)(H,13,14).
What are the key properties of 3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid?
3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 292.15 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).