3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid

C34H33FN2O4 — CID 69427947

IUPAC3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid
SMILESCC(CCc1ccccc1)N(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C34H33FN2O4/c1-24(15-16-25-9-3-2-4-10-25)37(22-21-32(38)39)34(41)31-14-8-6-12-29(31)28-11-5-7-13-30(28)33(40)36-23-26-17-19-27(35)20-18-26/h2-14,17-20,24H,15-16,21-23H2,1H3,(H,36,40)(H,38,39)
InChIKeyMPLJOXJYILGTHW-UHFFFAOYSA-N
MW552.65 g/mol
LogP6.36
Rot. Bonds12

About 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid

3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid (PubChem CID 69427947) has the molecular formula C34H33FN2O4 and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid
PubChem CID69427947
Molecular FormulaC34H33FN2O4
Molecular Weight552.65 g/mol
Exact Mass552.24
IUPAC Name3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid
SMILESCC(CCc1ccccc1)N(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C34H33FN2O4/c1-24(15-16-25-9-3-2-4-10-25)37(22-21-32(38)39)34(41)31-14-8-6-12-29(31)28-11-5-7-13-30(28)33(40)36-23-26-17-19-27(35)20-18-26/h2-14,17-20,24H,15-16,21-23H2,1H3,(H,36,40)(H,38,39)
InChIKeyMPLJOXJYILGTHW-UHFFFAOYSA-N
XLogP6.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69434193
3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 69428851
3-[[2-[2-[(2,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69426125
3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69432834
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69426064
3-[[2-[2-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]benzoyl]-(2-pyridin-4-ylethyl)amino]propanoic acid
CID 69429524
3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430026
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69427674
3-[[2-[2-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
CID 69427576
ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate
CID 69441599
(2R)-2-[[2-(4-fluorophenyl)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100515352
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-(3-phenylpropyl)amino]propanoic acid
CID 69427035

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid (CID 69427947) is 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid is CC(CCc1ccccc1)N(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid?
The InChIKey is MPLJOXJYILGTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O4/c1-24(15-16-25-9-3-2-4-10-25)37(22-21-32(38)39)34(41)31-14-8-6-12-29(31)28-11-5-7-13-30(28)33(40)36-23-26-17-19-27(35)20-18-26/h2-14,17-20,24H,15-16,21-23H2,1H3,(H,36,40)(H,38,39).
What are the key properties of 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid?
3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid has a molecular weight of 552.65 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-(4-phenylbutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 69427947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).