3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid

C32H32N2O6 — CID 67981852

IUPAC3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid
SMILESCOc1cc(-c2ccc(NCC(C(=O)O)c3ccccc3)c(OC)c2)ccc1NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C32H32N2O6/c1-39-29-17-23(13-15-27(29)33-19-25(31(35)36)21-9-5-3-6-10-21)24-14-16-28(30(18-24)40-2)34-20-26(32(37)38)22-11-7-4-8-12-22/h3-18,25-26,33-34H,19-20H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyWGFXAPQLQCNFDP-UHFFFAOYSA-N
MW540.62 g/mol
LogP5.93
Rot. Bonds13

About 3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid

3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid (PubChem CID 67981852) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid
PubChem CID67981852
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Name3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid
SMILESCOc1cc(-c2ccc(NCC(C(=O)O)c3ccccc3)c(OC)c2)ccc1NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C32H32N2O6/c1-39-29-17-23(13-15-27(29)33-19-25(31(35)36)21-9-5-3-6-10-21)24-14-16-28(30(18-24)40-2)34-20-26(32(37)38)22-11-7-4-8-12-22/h3-18,25-26,33-34H,19-20H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyWGFXAPQLQCNFDP-UHFFFAOYSA-N
XLogP5.93
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid?
The IUPAC name of 3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid (CID 67981852) is 3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid is COc1cc(-c2ccc(NCC(C(=O)O)c3ccccc3)c(OC)c2)ccc1NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid?
The InChIKey is WGFXAPQLQCNFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-39-29-17-23(13-15-27(29)33-19-25(31(35)36)21-9-5-3-6-10-21)24-14-16-28(30(18-24)40-2)34-20-26(32(37)38)22-11-7-4-8-12-22/h3-18,25-26,33-34H,19-20H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid?
3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid has a molecular weight of 540.62 g/mol, XLogP of 5.93, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid is sourced from PubChem (CID 67981852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).