benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate

C35H32N2O2 — CID 42626105

IUPACbenzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccc(-c2ccccn2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H32N2O2/c38-35(39-27-31-16-8-3-9-17-31)34(24-28-19-21-32(22-20-28)33-18-10-11-23-36-33)37(25-29-12-4-1-5-13-29)26-30-14-6-2-7-15-30/h1-23,34H,24-27H2/t34-/m0/s1
InChIKeyLYZNYNKLEBEXDM-UMSFTDKQSA-N
MW512.65 g/mol
LogP7.11
Rot. Bonds11

About benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate

benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate (PubChem CID 42626105) has the molecular formula C35H32N2O2 and a molecular weight of 512.65 g/mol. Its IUPAC name is benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate
PubChem CID42626105
Molecular FormulaC35H32N2O2
Molecular Weight512.65 g/mol
Exact Mass512.25
IUPAC Namebenzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccc(-c2ccccn2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H32N2O2/c38-35(39-27-31-16-8-3-9-17-31)34(24-28-19-21-32(22-20-28)33-18-10-11-23-36-33)37(25-29-12-4-1-5-13-29)26-30-14-6-2-7-15-30/h1-23,34H,24-27H2/t34-/m0/s1
InChIKeyLYZNYNKLEBEXDM-UMSFTDKQSA-N
XLogP7.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one
CID 67406268
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
CID 10993087
3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid
CID 146659614
(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate
CID 157386545
(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-pyridin-2-ylhex-4-en-3-one
CID 139069206
ethyl 3-phenyl-4-(4-pyridin-2-ylphenyl)butanoate
CID 174421102
methyl N-[3,3-dimethyl-1-oxo-1-[2-[2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate
CID 67128302

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate?
The IUPAC name of benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate (CID 42626105) is benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate.
What is the SMILES notation for benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate?
The canonical SMILES for benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate is O=C(OCc1ccccc1)[C@H](Cc1ccc(-c2ccccn2)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate?
The InChIKey is LYZNYNKLEBEXDM-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H32N2O2/c38-35(39-27-31-16-8-3-9-17-31)34(24-28-19-21-32(22-20-28)33-18-10-11-23-36-33)37(25-29-12-4-1-5-13-29)26-30-14-6-2-7-15-30/h1-23,34H,24-27H2/t34-/m0/s1.
What are the key properties of benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate?
benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate has a molecular weight of 512.65 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate is sourced from PubChem (CID 42626105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).