2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid

C11H13BrN2O4 — CID 82860111

IUPAC2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
SMILESCOc1cc(Br)cc(NC(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C11H13BrN2O4/c1-6(10(15)16)13-11(17)14-8-3-7(12)4-9(5-8)18-2/h3-6H,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyOGVFONVGYJFUDB-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.05
Rot. Bonds4

About 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid

2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid (PubChem CID 82860111) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
PubChem CID82860111
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
SMILESCOc1cc(Br)cc(NC(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C11H13BrN2O4/c1-6(10(15)16)13-11(17)14-8-3-7(12)4-9(5-8)18-2/h3-6H,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyOGVFONVGYJFUDB-UHFFFAOYSA-N
XLogP2.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860457
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
CID 82860595
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82858920
4-(3-bromo-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499054
methyl 2-[(3,5-dimethoxyphenyl)carbamoylamino]propanoate
CID 5151052
3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861250
1-(3-bromo-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175722040
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid
CID 82858703
5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860456
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
(2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide
CID 82868308

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid (CID 82860111) is 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid is COc1cc(Br)cc(NC(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid?
The InChIKey is OGVFONVGYJFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-6(10(15)16)13-11(17)14-8-3-7(12)4-9(5-8)18-2/h3-6H,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid?
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid has a molecular weight of 317.14 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 82860111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).