4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid

C13H14BrFN2O5 — CID 122089682

IUPAC4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
SMILESCOC(=O)c1cc(Br)c(F)cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C13H14BrFN2O5/c1-22-12(20)7-5-8(14)9(15)6-10(7)17-13(21)16-4-2-3-11(18)19/h5-6H,2-4H2,1H3,(H,18,19)(H2,16,17,21)
InChIKeyMEAKGLOEMIZPHU-UHFFFAOYSA-N
MW377.17 g/mol
LogP2.36
Rot. Bonds6

About 4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid

4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid (PubChem CID 122089682) has the molecular formula C13H14BrFN2O5 and a molecular weight of 377.17 g/mol. Its IUPAC name is 4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
PubChem CID122089682
Molecular FormulaC13H14BrFN2O5
Molecular Weight377.17 g/mol
Exact Mass376.01
IUPAC Name4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
SMILESCOC(=O)c1cc(Br)c(F)cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C13H14BrFN2O5/c1-22-12(20)7-5-8(14)9(15)6-10(7)17-13(21)16-4-2-3-11(18)19/h5-6H,2-4H2,1H3,(H,18,19)(H2,16,17,21)
InChIKeyMEAKGLOEMIZPHU-UHFFFAOYSA-N
XLogP2.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid
CID 122087937
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
4-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122095047
3-[(4-bromo-2,5-difluorophenyl)carbamoylamino]propanoic acid
CID 107614346
3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid
CID 62866805
4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 107614382
3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122089680

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid (CID 122089682) is 4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid is COC(=O)c1cc(Br)c(F)cc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
The InChIKey is MEAKGLOEMIZPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O5/c1-22-12(20)7-5-8(14)9(15)6-10(7)17-13(21)16-4-2-3-11(18)19/h5-6H,2-4H2,1H3,(H,18,19)(H2,16,17,21).
What are the key properties of 4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid?
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid has a molecular weight of 377.17 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122089682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).