2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid

C11H10BrFN2O5 — CID 104780173

IUPAC2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H10BrFN2O5/c12-6-3-5(1-2-7(6)13)14-11(20)15-8(10(18)19)4-9(16)17/h1-3,8H,4H2,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyGXQSPQHTWHNGNC-UHFFFAOYSA-N
MW349.11 g/mol
LogP1.64
Rot. Bonds5

About 2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid

2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid (PubChem CID 104780173) has the molecular formula C11H10BrFN2O5 and a molecular weight of 349.11 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
PubChem CID104780173
Molecular FormulaC11H10BrFN2O5
Molecular Weight349.11 g/mol
Exact Mass347.98
IUPAC Name2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H10BrFN2O5/c12-6-3-5(1-2-7(6)13)14-11(20)15-8(10(18)19)4-9(16)17/h1-3,8H,4H2,(H,16,17)(H,18,19)(H2,14,15,20)
InChIKeyGXQSPQHTWHNGNC-UHFFFAOYSA-N
XLogP1.64
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.11
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]pentanedioic acid
CID 104780121
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174
(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid
CID 107949396
(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
CID 102854450
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 104780142
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2S)-2-[(4-fluoro-3-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 62813429
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 113364175
(2R)-2-(1,3-benzothiazol-6-ylcarbamoylamino)butanedioic acid
CID 107806125
2-(3-bromo-4-fluoroanilino)pentanoic acid
CID 104777722

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid (CID 104780173) is 2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid is O=C(O)CC(NC(=O)Nc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid?
The InChIKey is GXQSPQHTWHNGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O5/c12-6-3-5(1-2-7(6)13)14-11(20)15-8(10(18)19)4-9(16)17/h1-3,8H,4H2,(H,16,17)(H,18,19)(H2,14,15,20).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid?
2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid has a molecular weight of 349.11 g/mol, XLogP of 1.64, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid is sourced from PubChem (CID 104780173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).