2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid

C12H17BrN2O3S — CID 65221363

IUPAC2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)Cc1csc(Br)c1)C(=O)O
InChIInChI=1S/C12H17BrN2O3S/c1-3-9(11(16)17)5-14-12(18)15(2)6-8-4-10(13)19-7-8/h4,7,9H,3,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyPMLGCFPIQARJNB-UHFFFAOYSA-N
MW349.25 g/mol
LogP2.76
Rot. Bonds6

About 2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid

2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid (PubChem CID 65221363) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid
PubChem CID65221363
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)Cc1csc(Br)c1)C(=O)O
InChIInChI=1S/C12H17BrN2O3S/c1-3-9(11(16)17)5-14-12(18)15(2)6-8-4-10(13)19-7-8/h4,7,9H,3,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyPMLGCFPIQARJNB-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid
CID 65218795
N-[(5-bromothiophen-3-yl)methyl]-2-ethyl-N-methylhexanamide
CID 54983912
ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
CID 47390511
(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826989
2-[[[furan-3-ylmethyl(methyl)carbamoyl]amino]methyl]butanoic acid
CID 65223341
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
CID 79804487
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbutanamide
CID 61394474
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
CID 47390277
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285378
N-[(5-bromothiophen-3-yl)methyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62839107
N-[(5-bromothiophen-3-yl)methyl]-N-methylbutanamide
CID 61394592
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119742246

Frequently Asked Questions

What is the IUPAC name of 2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid (CID 65221363) is 2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid is CCC(CNC(=O)N(C)Cc1csc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid?
The InChIKey is PMLGCFPIQARJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-3-9(11(16)17)5-14-12(18)15(2)6-8-4-10(13)19-7-8/h4,7,9H,3,5-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid?
2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid has a molecular weight of 349.25 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65221363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).