4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid

C13H17BrN2O4 — CID 82860595

IUPAC4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
SMILESCOc1cc(Br)cc(NC(=O)NC(C)CCC(=O)O)c1
InChIInChI=1S/C13H17BrN2O4/c1-8(3-4-12(17)18)15-13(19)16-10-5-9(14)6-11(7-10)20-2/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOHIOPTPIOYCHBW-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.83
Rot. Bonds6

About 4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid

4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid (PubChem CID 82860595) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
PubChem CID82860595
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
SMILESCOc1cc(Br)cc(NC(=O)NC(C)CCC(=O)O)c1
InChIInChI=1S/C13H17BrN2O4/c1-8(3-4-12(17)18)15-13(19)16-10-5-9(14)6-11(7-10)20-2/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOHIOPTPIOYCHBW-UHFFFAOYSA-N
XLogP2.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860456
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861250
(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860457
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82858920
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
4-(3-bromo-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499054
(2S)-2-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbutanamide
CID 82868308
1-(3-bromo-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175722040
N-[(3-bromo-5-methoxyphenyl)carbamoyl]-2-chloroacetamide
CID 82860744
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid
CID 82858703
1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115870397

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid (CID 82860595) is 4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid is COc1cc(Br)cc(NC(=O)NC(C)CCC(=O)O)c1.
What is the InChIKey of 4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid?
The InChIKey is OHIOPTPIOYCHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(3-4-12(17)18)15-13(19)16-10-5-9(14)6-11(7-10)20-2/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid?
4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 82860595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).