3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid

C10H15BrN2O2S — CID 115256232

IUPAC3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
SMILESCNC(CNCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H15BrN2O2S/c1-12-8(10(14)15)6-13-5-4-7-2-3-9(11)16-7/h2-3,8,12-13H,4-6H2,1H3,(H,14,15)
InChIKeySKOIEXLIWDOJMC-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.32
Rot. Bonds7

About 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid

3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid (PubChem CID 115256232) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
PubChem CID115256232
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid
SMILESCNC(CNCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H15BrN2O2S/c1-12-8(10(14)15)6-13-5-4-7-2-3-9(11)16-7/h2-3,8,12-13H,4-6H2,1H3,(H,14,15)
InChIKeySKOIEXLIWDOJMC-UHFFFAOYSA-N
XLogP1.32
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate
CID 106037128
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
(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
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
N-[2-(5-bromothiophen-2-yl)ethyl]-2-methylpentan-1-amine
CID 106043149
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid
CID 106036805
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol
CID 106046953

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid (CID 115256232) is 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid is CNC(CNCCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid?
The InChIKey is SKOIEXLIWDOJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-12-8(10(14)15)6-13-5-4-7-2-3-9(11)16-7/h2-3,8,12-13H,4-6H2,1H3,(H,14,15).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid?
3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid has a molecular weight of 307.21 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-(methylamino)propanoic acid is sourced from PubChem (CID 115256232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).