3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid

C10H13BrN2O4S — CID 106110225

IUPAC3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H13BrN2O4S/c1-17-7(9(14)15)5-13-10(16)12-4-6-2-3-8(11)18-6/h2-3,7H,4-5H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyUHEPBHHHMRWLAV-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.41
Rot. Bonds6

About 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid

3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid (PubChem CID 106110225) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid
PubChem CID106110225
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)NCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H13BrN2O4S/c1-17-7(9(14)15)5-13-10(16)12-4-6-2-3-8(11)18-6/h2-3,7H,4-5H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyUHEPBHHHMRWLAV-UHFFFAOYSA-N
XLogP1.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
CID 47218768
3-(furan-2-ylmethylcarbamoylamino)-2-methoxypropanoic acid
CID 106109550
3-[(4-fluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106109659
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 18073219
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
CID 106110193
(2S)-2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-phenylacetic acid
CID 103995699
3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-methoxypropanoic acid
CID 106109931
2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 61265834
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-ethylbutanoic acid
CID 79804249
methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 103241115

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid (CID 106110225) is 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid is COC(CNC(=O)NCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid?
The InChIKey is UHEPBHHHMRWLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-17-7(9(14)15)5-13-10(16)12-4-6-2-3-8(11)18-6/h2-3,7H,4-5H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid?
3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid has a molecular weight of 337.20 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106110225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).