2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid

C13H17BrN2O5 — CID 82858920

IUPAC2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1cc(Br)cc(OC)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O5/c1-20-4-3-11(12(17)18)16-13(19)15-9-5-8(14)6-10(7-9)21-2/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyJACPKWCWYROFKA-UHFFFAOYSA-N
MW361.19 g/mol
LogP2.07
Rot. Bonds7

About 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid

2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid (PubChem CID 82858920) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
PubChem CID82858920
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1cc(Br)cc(OC)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O5/c1-20-4-3-11(12(17)18)16-13(19)15-9-5-8(14)6-10(7-9)21-2/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyJACPKWCWYROFKA-UHFFFAOYSA-N
XLogP2.07
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860457
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
CID 82860595
3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861250
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249
(2S)-2-[(3-fluoro-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 113364397
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450
2-(3-bromo-5-methoxyanilino)hexanoic acid
CID 103262077
4-methoxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 62480410
5-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82860456
(2S)-5-amino-2-[(3-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61200031
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480250

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid (CID 82858920) is 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)Nc1cc(Br)cc(OC)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid?
The InChIKey is JACPKWCWYROFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-20-4-3-11(12(17)18)16-13(19)15-9-5-8(14)6-10(7-9)21-2/h5-7,11H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid?
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid has a molecular weight of 361.19 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 82858920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).