(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid

C11H9BrF2N2O5 — CID 102854450

IUPAC(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)Nc1cc(Br)c(F)cc1F)C(=O)O
InChIInChI=1S/C11H9BrF2N2O5/c12-4-1-7(6(14)2-5(4)13)15-11(21)16-8(10(19)20)3-9(17)18/h1-2,8H,3H2,(H,17,18)(H,19,20)(H2,15,16,21)/t8-/m1/s1
InChIKeyKIZFAXXVMIYWEU-MRVPVSSYSA-N
MW367.10 g/mol
LogP1.78
Rot. Bonds5

About (2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid

(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid (PubChem CID 102854450) has the molecular formula C11H9BrF2N2O5 and a molecular weight of 367.10 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
PubChem CID102854450
Molecular FormulaC11H9BrF2N2O5
Molecular Weight367.10 g/mol
Exact Mass365.97
IUPAC Name(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)Nc1cc(Br)c(F)cc1F)C(=O)O
InChIInChI=1S/C11H9BrF2N2O5/c12-4-1-7(6(14)2-5(4)13)15-11(21)16-8(10(19)20)3-9(17)18/h1-2,8H,3H2,(H,17,18)(H,19,20)(H2,15,16,21)/t8-/m1/s1
InChIKeyKIZFAXXVMIYWEU-MRVPVSSYSA-N
XLogP1.78
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.10
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 102854365
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanedioic acid
CID 104780173
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593172
3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]oxyacetic acid
CID 102854417
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841425
2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide
CID 107769972
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61195411
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid?
The IUPAC name of (2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid (CID 102854450) is (2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid is O=C(O)C[C@@H](NC(=O)Nc1cc(Br)c(F)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid?
The InChIKey is KIZFAXXVMIYWEU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O5/c12-4-1-7(6(14)2-5(4)13)15-11(21)16-8(10(19)20)3-9(17)18/h1-2,8H,3H2,(H,17,18)(H,19,20)(H2,15,16,21)/t8-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid?
(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid has a molecular weight of 367.10 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid is sourced from PubChem (CID 102854450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).