2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid

C27H22Cl2N2O5 — CID 175541805

IUPAC2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(OCC#Cc2cccc(C#N)c2)c(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c1
InChIInChI=1S/C27H22Cl2N2O5/c1-34-21-7-8-25(35-9-3-6-17-4-2-5-18(10-17)15-30)20(14-21)16-36-26-22(28)11-19(12-23(26)29)13-24(31)27(32)33/h2,4-5,7-8,10-12,14,24H,9,13,16,31H2,1H3,(H,32,33)
InChIKeyUTGWDPZHPICURW-UHFFFAOYSA-N
MW525.39 g/mol
LogP4.84
Rot. Bonds9

About 2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid

2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid (PubChem CID 175541805) has the molecular formula C27H22Cl2N2O5 and a molecular weight of 525.39 g/mol. Its IUPAC name is 2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid
PubChem CID175541805
Molecular FormulaC27H22Cl2N2O5
Molecular Weight525.39 g/mol
Exact Mass524.09
IUPAC Name2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(OCC#Cc2cccc(C#N)c2)c(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c1
InChIInChI=1S/C27H22Cl2N2O5/c1-34-21-7-8-25(35-9-3-6-17-4-2-5-18(10-17)15-30)20(14-21)16-36-26-22(28)11-19(12-23(26)29)13-24(31)27(32)33/h2,4-5,7-8,10-12,14,24H,9,13,16,31H2,1H3,(H,32,33)
InChIKeyUTGWDPZHPICURW-UHFFFAOYSA-N
XLogP4.84
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid (CID 175541805) is 2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid is COc1ccc(OCC#Cc2cccc(C#N)c2)c(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c1.
What is the InChIKey of 2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid?
The InChIKey is UTGWDPZHPICURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5/c1-34-21-7-8-25(35-9-3-6-17-4-2-5-18(10-17)15-30)20(14-21)16-36-26-22(28)11-19(12-23(26)29)13-24(31)27(32)33/h2,4-5,7-8,10-12,14,24H,9,13,16,31H2,1H3,(H,32,33).
What are the key properties of 2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid?
2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid has a molecular weight of 525.39 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 175541805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).