2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid

C9H11BrN2O3S — CID 115181064

IUPAC2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)NCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C9H11BrN2O3S/c10-7-2-1-5(16-7)4-12-8(13)3-6(11)9(14)15/h1-2,6H,3-4,11H2,(H,12,13)(H,14,15)
InChIKeyLSWQAKUPGZBXHW-UHFFFAOYSA-N
MW307.17 g/mol
LogP0.93
Rot. Bonds5

About 2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid

2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid (PubChem CID 115181064) has the molecular formula C9H11BrN2O3S and a molecular weight of 307.17 g/mol. Its IUPAC name is 2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid
PubChem CID115181064
Molecular FormulaC9H11BrN2O3S
Molecular Weight307.17 g/mol
Exact Mass305.97
IUPAC Name2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)NCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C9H11BrN2O3S/c10-7-2-1-5(16-7)4-12-8(13)3-6(11)9(14)15/h1-2,6H,3-4,11H2,(H,12,13)(H,14,15)
InChIKeyLSWQAKUPGZBXHW-UHFFFAOYSA-N
XLogP0.93
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(5-bromothiophen-2-yl)methyl]acetamide;hydrochloride
CID 119292889
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylbutanamide
CID 61165377
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-phenylacetamide
CID 93434478
5-amino-N-[(5-bromothiophen-2-yl)methyl]hexanamide
CID 82852008
5-[(5-bromothiophen-2-yl)methylamino]-5-oxopentanoic acid
CID 61011624
2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide
CID 54904398
2-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 61328653
ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate
CID 115138552
N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185
N-[(5-bromothiophen-2-yl)methyl]-5-hydroxypentanamide
CID 79210221
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide
CID 103808340
N-[(5-bromothiophen-2-yl)methyl]-2-(tert-butylamino)acetamide
CID 49488269

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid (CID 115181064) is 2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid is NC(CC(=O)NCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is LSWQAKUPGZBXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3S/c10-7-2-1-5(16-7)4-12-8(13)3-6(11)9(14)15/h1-2,6H,3-4,11H2,(H,12,13)(H,14,15).
What are the key properties of 2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid?
2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 307.17 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115181064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).