2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid

C12H13BrF2N2O4 — CID 62480250

IUPAC2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1c(F)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H13BrF2N2O4/c1-21-3-2-9(11(18)19)16-12(20)17-10-7(13)4-6(14)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyQGJHKIWOTPLKID-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.34
Rot. Bonds6

About 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid

2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid (PubChem CID 62480250) has the molecular formula C12H13BrF2N2O4 and a molecular weight of 367.15 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid
PubChem CID62480250
Molecular FormulaC12H13BrF2N2O4
Molecular Weight367.15 g/mol
Exact Mass366.00
IUPAC Name2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1c(F)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H13BrF2N2O4/c1-21-3-2-9(11(18)19)16-12(20)17-10-7(13)4-6(14)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyQGJHKIWOTPLKID-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

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Related Compounds

2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]pentanoic acid
CID 61196156
4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61195411
2-[(4-bromo-2,6-difluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81080994
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107614553
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62474332
2-amino-N-(2-bromo-4,6-difluorophenyl)-3-methoxypropanamide
CID 81081448
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
(2S)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107614541
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82858920
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107627351
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid (CID 62480250) is 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)Nc1c(F)cc(F)cc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
The InChIKey is QGJHKIWOTPLKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O4/c1-21-3-2-9(11(18)19)16-12(20)17-10-7(13)4-6(14)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid?
2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-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 2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 62480250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).