3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid

C12H17BrN2O3S — CID 119912395

IUPAC3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H17BrN2O3S/c1-14(4-3-12(17)18)7-11(16)15(2)6-10-5-9(13)8-19-10/h5,8H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyZPCVFEVYYPHRGC-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.88
Rot. Bonds7

About 3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid

3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 119912395) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
PubChem CID119912395
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H17BrN2O3S/c1-14(4-3-12(17)18)7-11(16)15(2)6-10-5-9(13)8-19-10/h5,8H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyZPCVFEVYYPHRGC-UHFFFAOYSA-N
XLogP1.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
N-[(4-bromothiophen-2-yl)methyl]-2-[(4-cyanophenyl)methyl-methylamino]-N-methylacetamide
CID 87016445
3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986769
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 55028858
5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82848749
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
N-[(4-bromothiophen-2-yl)methyl]-2-[2-hydroxyethyl(2-phenylethyl)amino]-N-methylacetamide
CID 86942956
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanamide
CID 60947450
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
4-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbutanamide
CID 81087845

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid (CID 119912395) is 3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is ZPCVFEVYYPHRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-14(4-3-12(17)18)7-11(16)15(2)6-10-5-9(13)8-19-10/h5,8H,3-4,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 349.25 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 119912395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).