2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid

C10H12BrNO4S — CID 115144452

IUPAC2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid
SMILESO=C(O)CC(NCCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H12BrNO4S/c11-6-3-7(17-5-6)1-2-12-8(10(15)16)4-9(13)14/h3,5,8,12H,1-2,4H2,(H,13,14)(H,15,16)
InChIKeyLNOBEHYTZCJJPF-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.57
Rot. Bonds7

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

2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid (PubChem CID 115144452) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid
PubChem CID115144452
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid
SMILESO=C(O)CC(NCCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C10H12BrNO4S/c11-6-3-7(17-5-6)1-2-12-8(10(15)16)4-9(13)14/h3,5,8,12H,1-2,4H2,(H,13,14)(H,15,16)
InChIKeyLNOBEHYTZCJJPF-UHFFFAOYSA-N
XLogP1.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-[2-(4-bromothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181152
2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188027
2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid
CID 115144453
2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid
CID 115144485
N-[2-(4-bromothiophen-2-yl)ethyl]carbamoyl bromide
CID 115193942
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366912
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119368217
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 54984478
(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 78976487
4-[2-(4-bromothiophen-2-yl)ethylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164883
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 115220747

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid (CID 115144452) is 2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid is O=C(O)CC(NCCc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid?
The InChIKey is LNOBEHYTZCJJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c11-6-3-7(17-5-6)1-2-12-8(10(15)16)4-9(13)14/h3,5,8,12H,1-2,4H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid?
2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid has a molecular weight of 322.18 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)ethylamino]butanedioic acid is sourced from PubChem (CID 115144452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).