2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid

C12H17BrN2O3S — CID 54984478

IUPAC2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C12H17BrN2O3S/c1-3-4-10(11(16)17)14-12(18)15(2)6-9-5-8(13)7-19-9/h5,7,10H,3-4,6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyJYAFCYHEZRSONM-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.91
Rot. Bonds6

About 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid

2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid (PubChem CID 54984478) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
PubChem CID54984478
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)N(C)Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C12H17BrN2O3S/c1-3-4-10(11(16)17)14-12(18)15(2)6-9-5-8(13)7-19-9/h5,7,10H,3-4,6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyJYAFCYHEZRSONM-UHFFFAOYSA-N
XLogP2.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 78976487
(2R)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566203
(2S)-2-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566202
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204
5-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 82848749
(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 114007343
2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220827
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 106109943
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 62670361
(2R)-2-[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 107566389
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 61413250

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid?
The IUPAC name of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid (CID 54984478) is 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid is CCCC(NC(=O)N(C)Cc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid?
The InChIKey is JYAFCYHEZRSONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-3-4-10(11(16)17)14-12(18)15(2)6-9-5-8(13)7-19-9/h5,7,10H,3-4,6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid?
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid has a molecular weight of 349.25 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid is sourced from PubChem (CID 54984478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).