2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid

C10H13BrN2O3S — CID 18073219

IUPAC2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H13BrN2O3S/c1-10(2,8(14)15)13-9(16)12-5-6-3-4-7(11)17-6/h3-4H,5H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyPOWJLBGXBZPCBA-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.17
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid

2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid (PubChem CID 18073219) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
PubChem CID18073219
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Name2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H13BrN2O3S/c1-10(2,8(14)15)13-9(16)12-5-6-3-4-7(11)17-6/h3-4H,5H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyPOWJLBGXBZPCBA-UHFFFAOYSA-N
XLogP2.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid
CID 79804249
2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 61265834
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
CID 47218768
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 106040447
2-[(5-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 78969414
N-[(5-bromothiophen-2-yl)methyl]-2-(tert-butylamino)acetamide
CID 49488269
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylbutanamide
CID 61165377
3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106110225
3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835040
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
CID 106420969

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid (CID 18073219) is 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid is CC(C)(NC(=O)NCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The InChIKey is POWJLBGXBZPCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c1-10(2,8(14)15)13-9(16)12-5-6-3-4-7(11)17-6/h3-4H,5H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid?
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid has a molecular weight of 321.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 18073219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).