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

C11H10BrF2N3O4 — CID 61195411

IUPAC4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Nc1c(F)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C11H10BrF2N3O4/c12-5-1-4(13)2-6(14)9(5)17-11(21)16-7(10(19)20)3-8(15)18/h1-2,7H,3H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyMEMNPZDZCWFQHK-UHFFFAOYSA-N
MW366.12 g/mol
LogP1.18
Rot. Bonds5

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

4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 61195411) has the molecular formula C11H10BrF2N3O4 and a molecular weight of 366.12 g/mol. Its IUPAC name is 4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID61195411
Molecular FormulaC11H10BrF2N3O4
Molecular Weight366.12 g/mol
Exact Mass364.98
IUPAC Name4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)Nc1c(F)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C11H10BrF2N3O4/c12-5-1-4(13)2-6(14)9(5)17-11(21)16-7(10(19)20)3-8(15)18/h1-2,7H,3H2,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyMEMNPZDZCWFQHK-UHFFFAOYSA-N
XLogP1.18
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.12
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid (CID 61195411) is 4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)Nc1c(F)cc(F)cc1Br)C(=O)O.
What is the InChIKey of 4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is MEMNPZDZCWFQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3O4/c12-5-1-4(13)2-6(14)9(5)17-11(21)16-7(10(19)20)3-8(15)18/h1-2,7H,3H2,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 366.12 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61195411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).