3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C30H35BrN2O6 — CID 22230309

IUPAC3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C30H35BrN2O6/c1-2-38-28(29(34)35)21-23-9-15-27(16-10-23)39-20-18-33(30(36)32-26-13-11-25(31)12-14-26)17-6-19-37-22-24-7-4-3-5-8-24/h3-5,7-16,28H,2,6,17-22H2,1H3,(H,32,36)(H,34,35)
InChIKeyBYCOVNRSCAQZFV-UHFFFAOYSA-N
MW599.52 g/mol
LogP6.00
Rot. Bonds16

About 3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230309) has the molecular formula C30H35BrN2O6 and a molecular weight of 599.52 g/mol. Its IUPAC name is 3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230309
Molecular FormulaC30H35BrN2O6
Molecular Weight599.52 g/mol
Exact Mass598.17
IUPAC Name3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C30H35BrN2O6/c1-2-38-28(29(34)35)21-23-9-15-27(16-10-23)39-20-18-33(30(36)32-26-13-11-25(31)12-14-26)17-6-19-37-22-24-7-4-3-5-8-24/h3-5,7-16,28H,2,6,17-22H2,1H3,(H,32,36)(H,34,35)
InChIKeyBYCOVNRSCAQZFV-UHFFFAOYSA-N
XLogP6.00
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234057
2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22233255
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22230245
2-ethoxy-3-[4-[2-[(4-fluorophenyl)carbamoyl-[4-[(4-fluorophenyl)methoxy]butyl]amino]ethoxy]phenyl]propanoic acid
CID 23059761
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22230970
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22230975
3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229764
3-[4-[2-[(4-bromophenyl)carbamoyl-[2-(2,2-difluoropropoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231548
2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231917
3-[4-[2-[(4-chlorophenyl)carbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230381
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22229480
2-ethoxy-3-[4-[2-[(2-methoxy-5-methylphenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22231403

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230309) is 3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is BYCOVNRSCAQZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O6/c1-2-38-28(29(34)35)21-23-9-15-27(16-10-23)39-20-18-33(30(36)32-26-13-11-25(31)12-14-26)17-6-19-37-22-24-7-4-3-5-8-24/h3-5,7-16,28H,2,6,17-22H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 599.52 g/mol, XLogP of 6.00, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(4-bromophenyl)carbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).