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

C12H13BrF2N2O4 — CID 107614382

IUPAC4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Nc1cc(F)c(Br)cc1F)CC(=O)O
InChIInChI=1S/C12H13BrF2N2O4/c1-21-6(2-11(18)19)5-16-12(20)17-10-4-8(14)7(13)3-9(10)15/h3-4,6H,2,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyWOPAWHTXQZIUDE-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.34
Rot. Bonds6

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

4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid (PubChem CID 107614382) has the molecular formula C12H13BrF2N2O4 and a molecular weight of 367.15 g/mol. Its IUPAC name is 4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid
PubChem CID107614382
Molecular FormulaC12H13BrF2N2O4
Molecular Weight367.15 g/mol
Exact Mass366.00
IUPAC Name4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Nc1cc(F)c(Br)cc1F)CC(=O)O
InChIInChI=1S/C12H13BrF2N2O4/c1-21-6(2-11(18)19)5-16-12(20)17-10-4-8(14)7(13)3-9(10)15/h3-4,6H,2,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyWOPAWHTXQZIUDE-UHFFFAOYSA-N
XLogP2.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159652
4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158599
3-[(4-bromo-2,5-difluorophenyl)carbamoylamino]propanoic acid
CID 107614346
4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159735
3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 103153081
3-amino-N-(4-bromo-2,5-difluorophenyl)-2-methoxypropanamide
CID 106114183
3-methoxy-4-(phenylcarbamoylamino)butanoic acid
CID 103153417
4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
CID 102854450
1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea
CID 161143801
3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 103158329
4-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122089682

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid (CID 107614382) is 4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid is COC(CNC(=O)Nc1cc(F)c(Br)cc1F)CC(=O)O.
What is the InChIKey of 4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid?
The InChIKey is WOPAWHTXQZIUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O4/c1-21-6(2-11(18)19)5-16-12(20)17-10-4-8(14)7(13)3-9(10)15/h3-4,6H,2,5H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid?
4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid has a molecular weight of 367.15 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 107614382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).