2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid

C10H11BrF2NO5P — CID 11667898

IUPAC2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)C(=O)O
InChIInChI=1S/C10H11BrF2NO5P/c11-7-3-5(4-8(14)9(15)16)1-2-6(7)10(12,13)20(17,18)19/h1-3,8H,4,14H2,(H,15,16)(H2,17,18,19)
InChIKeyPAMIIKPHKFOTMA-UHFFFAOYSA-N
MW374.07 g/mol
LogP1.63
Rot. Bonds5

About 2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid

2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid (PubChem CID 11667898) has the molecular formula C10H11BrF2NO5P and a molecular weight of 374.07 g/mol. Its IUPAC name is 2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
PubChem CID11667898
Molecular FormulaC10H11BrF2NO5P
Molecular Weight374.07 g/mol
Exact Mass372.95
IUPAC Name2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)C(=O)O
InChIInChI=1S/C10H11BrF2NO5P/c11-7-3-5(4-8(14)9(15)16)1-2-6(7)10(12,13)20(17,18)19/h1-3,8H,4,14H2,(H,15,16)(H2,17,18,19)
InChIKeyPAMIIKPHKFOTMA-UHFFFAOYSA-N
XLogP1.63
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.07
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
(2S)-2-amino-3-[3-bromo-4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-N-methylpropanamide
CID 58918852
[[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid
CID 69463943
[(2-bromo-4-fluorophenyl)-difluoromethyl]phosphonic acid
CID 11645166
(2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid
CID 57039581
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
CID 84799729
[[2-bromo-4-[(4-fluorophenoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10179796
[[2-bromo-4-[(1-phenyl-2-pyridin-4-ylethyl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342279
2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid
CID 117499853
[[4-[2-(benzenesulfonamido)ethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11677150

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid (CID 11667898) is 2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid is NC(Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid?
The InChIKey is PAMIIKPHKFOTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2NO5P/c11-7-3-5(4-8(14)9(15)16)1-2-6(7)10(12,13)20(17,18)19/h1-3,8H,4,14H2,(H,15,16)(H2,17,18,19).
What are the key properties of 2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid?
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid has a molecular weight of 374.07 g/mol, XLogP of 1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid is sourced from PubChem (CID 11667898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).