4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid

C12H16BrNO3S — CID 119173245

IUPAC4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid
SMILESCC(C(=O)N(C)CCCC(=O)O)c1ccc(Br)s1
InChIInChI=1S/C12H16BrNO3S/c1-8(9-5-6-10(13)18-9)12(17)14(2)7-3-4-11(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyINRWYWBATSQCKX-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.94
Rot. Bonds6

About 4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid

4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid (PubChem CID 119173245) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid
PubChem CID119173245
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid
SMILESCC(C(=O)N(C)CCCC(=O)O)c1ccc(Br)s1
InChIInChI=1S/C12H16BrNO3S/c1-8(9-5-6-10(13)18-9)12(17)14(2)7-3-4-11(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyINRWYWBATSQCKX-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromothiophen-2-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 71994874
4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid
CID 43240368
4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 43090805
2-[[(2R)-2-(5-bromothiophen-2-yl)propanoyl]-(oxan-4-yl)amino]acetic acid
CID 124689570
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
5-[2-(2,6-difluorophenyl)propanoyl-methylamino]pentanoic acid
CID 146145494
2-(5-bromothiophen-2-yl)propanehydrazide
CID 116843844
2-[1-(5-bromothiophen-2-yl)ethylamino]-N-ethyl-N-methylpropanamide
CID 103107430
4-[2-methoxypropanoyl(methyl)amino]butanoic acid
CID 115729894
2-(5-bromothiophen-2-yl)-2-[formyl(propan-2-yl)amino]acetic acid
CID 63702744
3-[methyl(2-thiophen-3-ylpropanoyl)amino]propanoic acid
CID 115731293
4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid
CID 119172580

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid?
The IUPAC name of 4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid (CID 119173245) is 4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid is CC(C(=O)N(C)CCCC(=O)O)c1ccc(Br)s1.
What is the InChIKey of 4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid?
The InChIKey is INRWYWBATSQCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-8(9-5-6-10(13)18-9)12(17)14(2)7-3-4-11(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid?
4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid has a molecular weight of 334.24 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromothiophen-2-yl)propanoyl-methylamino]butanoic acid is sourced from PubChem (CID 119173245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).