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

C10H9BrF2N2O4 — CID 102854365

IUPAC2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1cc(Br)c(F)cc1F)NC(CO)C(=O)O
InChIInChI=1S/C10H9BrF2N2O4/c11-4-1-7(6(13)2-5(4)12)14-10(19)15-8(3-16)9(17)18/h1-2,8,16H,3H2,(H,17,18)(H2,14,15,19)
InChIKeyOHGDNSBEAPJYKD-UHFFFAOYSA-N
MW339.09 g/mol
LogP1.29
Rot. Bonds4

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

2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 102854365) has the molecular formula C10H9BrF2N2O4 and a molecular weight of 339.09 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID102854365
Molecular FormulaC10H9BrF2N2O4
Molecular Weight339.09 g/mol
Exact Mass337.97
IUPAC Name2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1cc(Br)c(F)cc1F)NC(CO)C(=O)O
InChIInChI=1S/C10H9BrF2N2O4/c11-4-1-7(6(13)2-5(4)12)14-10(19)15-8(3-16)9(17)18/h1-2,8,16H,3H2,(H,17,18)(H2,14,15,19)
InChIKeyOHGDNSBEAPJYKD-UHFFFAOYSA-N
XLogP1.29
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.09
LogP ≤ 51.29
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

(2R)-2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]butanedioic acid
CID 102854450
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]pentanoic acid
CID 102854406
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
(2R)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593172
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191334
2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide
CID 107769972
4-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841425
(2R)-2-[(2-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757769
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798
3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid (CID 102854365) is 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid is O=C(Nc1cc(Br)c(F)cc1F)NC(CO)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is OHGDNSBEAPJYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2O4/c11-4-1-7(6(13)2-5(4)12)14-10(19)15-8(3-16)9(17)18/h1-2,8,16H,3H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid?
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 339.09 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 102854365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).