2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid

C38H36N2O5 — CID 66912967

IUPAC2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1cccc(Oc2ccccc2)c1)C(=O)O)c1cccc(OCCN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C38H36N2O5/c41-37(39-36(38(42)43)25-31-16-10-21-35(24-31)45-33-18-8-3-9-19-33)32-17-11-20-34(26-32)44-23-22-40(27-29-12-4-1-5-13-29)28-30-14-6-2-7-15-30/h1-21,24,26,36H,22-23,25,27-28H2,(H,39,41)(H,42,43)
InChIKeyQARADGJIKSEPIV-UHFFFAOYSA-N
MW600.72 g/mol
LogP6.99
Rot. Bonds15

About 2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid

2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid (PubChem CID 66912967) has the molecular formula C38H36N2O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
PubChem CID66912967
Molecular FormulaC38H36N2O5
Molecular Weight600.72 g/mol
Exact Mass600.26
IUPAC Name2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
SMILESO=C(NC(Cc1cccc(Oc2ccccc2)c1)C(=O)O)c1cccc(OCCN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C38H36N2O5/c41-37(39-36(38(42)43)25-31-16-10-21-35(24-31)45-33-18-8-3-9-19-33)32-17-11-20-34(26-32)44-23-22-40(27-29-12-4-1-5-13-29)28-30-14-6-2-7-15-30/h1-21,24,26,36H,22-23,25,27-28H2,(H,39,41)(H,42,43)
InChIKeyQARADGJIKSEPIV-UHFFFAOYSA-N
XLogP6.99
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-phenyl-2-[(3-propoxybenzoyl)amino]propanoic acid
CID 119165643
(2S)-2-[[4-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 66912654
1-[3-[2-(dibenzylamino)ethoxy]phenyl]-2-(3-phenylmethoxyphenyl)ethanone
CID 173192077
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate
CID 66912637
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 119367312
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]-3-phenylpropanoic acid
CID 119165878
3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid
CID 66912882

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The IUPAC name of 2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid (CID 66912967) is 2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid is O=C(NC(Cc1cccc(Oc2ccccc2)c1)C(=O)O)c1cccc(OCCN(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of 2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The InChIKey is QARADGJIKSEPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O5/c41-37(39-36(38(42)43)25-31-16-10-21-35(24-31)45-33-18-8-3-9-19-33)32-17-11-20-34(26-32)44-23-22-40(27-29-12-4-1-5-13-29)28-30-14-6-2-7-15-30/h1-21,24,26,36H,22-23,25,27-28H2,(H,39,41)(H,42,43).
What are the key properties of 2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid has a molecular weight of 600.72 g/mol, XLogP of 6.99, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(dibenzylamino)ethoxy]benzoyl]amino]-3-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 66912967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).