3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid

C37H35NO4 — CID 146659614

IUPAC3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid
SMILESO=C(O)C(Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H35NO4/c39-37(40)34(38(25-29-13-5-1-6-14-29)26-30-15-7-2-8-16-30)23-33-21-22-35(41-27-31-17-9-3-10-18-31)36(24-33)42-28-32-19-11-4-12-20-32/h1-22,24,34H,23,25-28H2,(H,39,40)
InChIKeyBWWKYSCLMYRZCX-UHFFFAOYSA-N
MW557.69 g/mol
LogP7.54
Rot. Bonds14

About 3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid

3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid (PubChem CID 146659614) has the molecular formula C37H35NO4 and a molecular weight of 557.69 g/mol. Its IUPAC name is 3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid.

Molecular Properties

Compound Name3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid
PubChem CID146659614
Molecular FormulaC37H35NO4
Molecular Weight557.69 g/mol
Exact Mass557.26
IUPAC Name3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid
SMILESO=C(O)C(Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H35NO4/c39-37(40)34(38(25-29-13-5-1-6-14-29)26-30-15-7-2-8-16-30)23-33-21-22-35(41-27-31-17-9-3-10-18-31)36(24-33)42-28-32-19-11-4-12-20-32/h1-22,24,34H,23,25-28H2,(H,39,40)
InChIKeyBWWKYSCLMYRZCX-UHFFFAOYSA-N
XLogP7.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxypropanoate
CID 23238101
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
2-amino-3-[3,4-bis(phenylmethoxy)phenyl]propan-1-ol;hydrochloride
CID 170893088
2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate
CID 11990958
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-propanoyloxypropanoate
CID 123604883
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
CID 82185007
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate
CID 42626105
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid?
The IUPAC name of 3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid (CID 146659614) is 3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid.
What is the SMILES notation for 3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid?
The canonical SMILES for 3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid is O=C(O)C(Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid?
The InChIKey is BWWKYSCLMYRZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO4/c39-37(40)34(38(25-29-13-5-1-6-14-29)26-30-15-7-2-8-16-30)23-33-21-22-35(41-27-31-17-9-3-10-18-31)36(24-33)42-28-32-19-11-4-12-20-32/h1-22,24,34H,23,25-28H2,(H,39,40).
What are the key properties of 3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid?
3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid has a molecular weight of 557.69 g/mol, XLogP of 7.54, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid is sourced from PubChem (CID 146659614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).