3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid

C11H15Br2NO2S — CID 102844982

IUPAC3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1cc(Br)c(Br)s1
InChIInChI=1S/C11H15Br2NO2S/c1-7(2)14(4-3-10(15)16)6-8-5-9(12)11(13)17-8/h5,7H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyWPLVKEWPKVRGHQ-UHFFFAOYSA-N
MW385.12 g/mol
LogP3.96
Rot. Bonds6

About 3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid

3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 102844982) has the molecular formula C11H15Br2NO2S and a molecular weight of 385.12 g/mol. Its IUPAC name is 3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid
PubChem CID102844982
Molecular FormulaC11H15Br2NO2S
Molecular Weight385.12 g/mol
Exact Mass382.92
IUPAC Name3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1cc(Br)c(Br)s1
InChIInChI=1S/C11H15Br2NO2S/c1-7(2)14(4-3-10(15)16)6-8-5-9(12)11(13)17-8/h5,7H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyWPLVKEWPKVRGHQ-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.12
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid (CID 102844982) is 3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)Cc1cc(Br)c(Br)s1.
What is the InChIKey of 3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is WPLVKEWPKVRGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NO2S/c1-7(2)14(4-3-10(15)16)6-8-5-9(12)11(13)17-8/h5,7H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid?
3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 385.12 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 102844982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).