3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid

C24H21Cl2FNO6P — CID 23826856

IUPAC3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(CP(=O)(O)O)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C24H21Cl2FNO6P/c25-20-9-8-17(11-21(20)26)22(12-23(29)30)28(24(31)18-2-1-3-19(27)10-18)13-15-4-6-16(7-5-15)14-35(32,33)34/h1-11,22H,12-14H2,(H,29,30)(H2,32,33,34)
InChIKeyIAQJVWHAIGHBEI-UHFFFAOYSA-N
MW540.31 g/mol
LogP5.67
Rot. Bonds9

About 3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid

3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid (PubChem CID 23826856) has the molecular formula C24H21Cl2FNO6P and a molecular weight of 540.31 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
PubChem CID23826856
Molecular FormulaC24H21Cl2FNO6P
Molecular Weight540.31 g/mol
Exact Mass539.05
IUPAC Name3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(CP(=O)(O)O)cc1)C(=O)c1cccc(F)c1
InChIInChI=1S/C24H21Cl2FNO6P/c25-20-9-8-17(11-21(20)26)22(12-23(29)30)28(24(31)18-2-1-3-19(27)10-18)13-15-4-6-16(7-5-15)14-35(32,33)34/h1-11,22H,12-14H2,(H,29,30)(H2,32,33,34)
InChIKeyIAQJVWHAIGHBEI-UHFFFAOYSA-N
XLogP5.67
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.31
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclohexylmethyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 23792288
3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
CID 23790606
3-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23855937
3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196
3-[benzoyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-cyclohexylpropanoic acid
CID 23734342
3,4-dichloro-N-[2-[(3-fluorobenzoyl)amino]ethyl]benzamide
CID 34819338
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
(3-fluorophenyl)methylphosphonic acid
CID 14926087
N-ethyl-3-fluoro-N-propan-2-ylbenzamide;methane
CID 142548394
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803
N-[(S)-(4-chlorophenyl)-phenylmethyl]-3-fluorobenzamide
CID 973229

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid (CID 23826856) is 3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid is O=C(O)CC(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(CP(=O)(O)O)cc1)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid?
The InChIKey is IAQJVWHAIGHBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FNO6P/c25-20-9-8-17(11-21(20)26)22(12-23(29)30)28(24(31)18-2-1-3-19(27)10-18)13-15-4-6-16(7-5-15)14-35(32,33)34/h1-11,22H,12-14H2,(H,29,30)(H2,32,33,34).
What are the key properties of 3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid?
3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid has a molecular weight of 540.31 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 23826856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).