2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid

C12H17BrN2O4S — CID 106040463

IUPAC2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)NCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C12H17BrN2O4S/c1-19-7-5-9(11(16)17)15-12(18)14-6-4-8-2-3-10(13)20-8/h2-3,9H,4-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUJXJLXLCLJGSQC-UHFFFAOYSA-N
MW365.25 g/mol
LogP1.84
Rot. Bonds8

About 2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid

2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid (PubChem CID 106040463) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
PubChem CID106040463
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)NCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C12H17BrN2O4S/c1-19-7-5-9(11(16)17)15-12(18)14-6-4-8-2-3-10(13)20-8/h2-3,9H,4-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUJXJLXLCLJGSQC-UHFFFAOYSA-N
XLogP1.84
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 113363086
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 106040638
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 55076436
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
CID 106039755
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-N-[(2R)-butan-2-yl]propanamide
CID 95764593
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
CID 115256232
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid
CID 120703252

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid (CID 106040463) is 2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)NCCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid?
The InChIKey is UJXJLXLCLJGSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-19-7-5-9(11(16)17)15-12(18)14-6-4-8-2-3-10(13)20-8/h2-3,9H,4-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid?
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid has a molecular weight of 365.25 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 106040463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).