3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid

C11H13BrN2O4 — CID 122007021

IUPAC3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCc1ccc(O)c(Br)c1
InChIInChI=1S/C11H13BrN2O4/c12-8-5-7(1-2-9(8)15)6-14-11(18)13-4-3-10(16)17/h1-2,5,15H,3-4,6H2,(H,16,17)(H2,13,14,18)
InChIKeyYHIWTKBPRATKEW-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.43
Rot. Bonds5

About 3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid

3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 122007021) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid
PubChem CID122007021
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCc1ccc(O)c(Br)c1
InChIInChI=1S/C11H13BrN2O4/c12-8-5-7(1-2-9(8)15)6-14-11(18)13-4-3-10(16)17/h1-2,5,15H,3-4,6H2,(H,16,17)(H2,13,14,18)
InChIKeyYHIWTKBPRATKEW-UHFFFAOYSA-N
XLogP1.43
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
CID 122000428
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
3-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244721
3-[(4-ethoxyphenyl)methylcarbamoylamino]propanoic acid
CID 108884286
4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
CID 61183507
4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid
CID 122014668
2-[(3-bromo-4-hydroxyphenyl)methylamino]-N-propylacetamide
CID 60657940
3-[[4-(N-ethylanilino)phenyl]methylcarbamoylamino]propanoic acid
CID 122003904
2-bromo-4-[[(4-bromophenyl)methylamino]methyl]phenol
CID 63044819
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid (CID 122007021) is 3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCc1ccc(O)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is YHIWTKBPRATKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-8-5-7(1-2-9(8)15)6-14-11(18)13-4-3-10(16)17/h1-2,5,15H,3-4,6H2,(H,16,17)(H2,13,14,18).
What are the key properties of 3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid?
3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 317.14 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxyphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122007021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).