3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid

C25H27FNO5P — CID 23882208

IUPAC3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)N(Cc2ccc(F)cc2)Cc2ccc(CP(=O)(O)O)cc2)c1
InChIInChI=1S/C25H27FNO5P/c1-18-3-2-4-22(13-18)24(14-25(28)29)27(16-20-9-11-23(26)12-10-20)15-19-5-7-21(8-6-19)17-33(30,31)32/h2-13,24H,14-17H2,1H3,(H,28,29)(H2,30,31,32)
InChIKeyWOSPTDGSAGKTHH-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.03
Rot. Bonds10

About 3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid

3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23882208) has the molecular formula C25H27FNO5P and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
PubChem CID23882208
Molecular FormulaC25H27FNO5P
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Name3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(CC(=O)O)N(Cc2ccc(F)cc2)Cc2ccc(CP(=O)(O)O)cc2)c1
InChIInChI=1S/C25H27FNO5P/c1-18-3-2-4-22(13-18)24(14-25(28)29)27(16-20-9-11-23(26)12-10-20)15-19-5-7-21(8-6-19)17-33(30,31)32/h2-13,24H,14-17H2,1H3,(H,28,29)(H2,30,31,32)
InChIKeyWOSPTDGSAGKTHH-UHFFFAOYSA-N
XLogP5.03
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.03
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-[cyclopropanecarbonyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23855937
3-(3-methylphenyl)-3-[(4-nitrobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
CID 23790606
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
CID 42073733
3-(3,4-dichlorophenyl)-3-[(3-fluorobenzoyl)-[[4-(phosphonomethyl)phenyl]methyl]amino]propanoic acid
CID 23826856
2-(4-fluorophenyl)-N-[(R)-(3-methylphenyl)-phenylmethyl]acetamide
CID 100750032
(4-fluorophenyl)methyl-(3-methylphenyl)carbamic acid
CID 90875734
3-[methyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanoic acid
CID 63074046
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
2,2-bis(3-methylphenyl)ethylphosphonic acid
CID 118195001
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23882208) is 3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC(=O)O)N(Cc2ccc(F)cc2)Cc2ccc(CP(=O)(O)O)cc2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
The InChIKey is WOSPTDGSAGKTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FNO5P/c1-18-3-2-4-22(13-18)24(14-25(28)29)27(16-20-9-11-23(26)12-10-20)15-19-5-7-21(8-6-19)17-33(30,31)32/h2-13,24H,14-17H2,1H3,(H,28,29)(H2,30,31,32).
What are the key properties of 3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid?
3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 471.47 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl-[[4-(phosphonomethyl)phenyl]methyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23882208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).