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

C10H13BrN2O3S — CID 115181152

IUPAC2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)NCCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H13BrN2O3S/c11-6-3-7(17-5-6)1-2-13-9(14)4-8(12)10(15)16/h3,5,8H,1-2,4,12H2,(H,13,14)(H,15,16)
InChIKeyKBGYHNXDYCURGX-UHFFFAOYSA-N
MW321.20 g/mol
LogP0.97
Rot. Bonds6

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

2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 115181152) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid
PubChem CID115181152
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Name2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid
SMILESNC(CC(=O)NCCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H13BrN2O3S/c11-6-3-7(17-5-6)1-2-13-9(14)4-8(12)10(15)16/h3,5,8H,1-2,4,12H2,(H,13,14)(H,15,16)
InChIKeyKBGYHNXDYCURGX-UHFFFAOYSA-N
XLogP0.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-(4-bromothiophen-2-yl)ethyl]-3-methylbutanamide
CID 115155059
N-[2-(4-bromothiophen-2-yl)ethyl]carbamoyl bromide
CID 115193942
4-[2-(4-bromothiophen-2-yl)ethylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 115165281
2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid
CID 115144452
N-(3-aminobutyl)-3-(4-bromothiophen-2-yl)propanamide;hydrochloride
CID 119499711
4-amino-N-[2-(4-bromothiophen-2-yl)ethyl]benzamide
CID 115161035
4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164883
2-amino-4-[2-(5-methylfuran-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181165
2-(4-bromothiophen-2-yl)ethylhydrazine
CID 105220814
2-amino-4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid
CID 115181064
4-[(4-bromothiophen-2-yl)methylamino]-4-oxo-2-phenylbutanoic acid
CID 51121124
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119368217

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid (CID 115181152) is 2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid is NC(CC(=O)NCCc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is KBGYHNXDYCURGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c11-6-3-7(17-5-6)1-2-13-9(14)4-8(12)10(15)16/h3,5,8H,1-2,4,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid?
2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 321.20 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115181152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).