(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid

C31H31NO3 — CID 67650954

IUPAC(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid
SMILESO=C(O)C(OCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H31NO3/c33-31(34)30(35-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29-30H,21-24H2,(H,33,34)/t29-,30?/m0/s1
InChIKeyWYIPZNVRHSCUDZ-UFXYQILXSA-N
MW465.59 g/mol
LogP5.97
Rot. Bonds12

About (3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid

(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid (PubChem CID 67650954) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is (3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid
PubChem CID67650954
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Name(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid
SMILESO=C(O)C(OCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H31NO3/c33-31(34)30(35-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29-30H,21-24H2,(H,33,34)/t29-,30?/m0/s1
InChIKeyWYIPZNVRHSCUDZ-UFXYQILXSA-N
XLogP5.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
CID 118525691
(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid
CID 22880944
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
(3S)-3-(dibenzylamino)-1-methylsulfanyl-4-phenyl-1-phenylmethoxybutan-2-one
CID 15547215
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid
CID 161029235
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
2-phenylmethoxybutanoic acid
CID 11816388
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid?
The IUPAC name of (3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid (CID 67650954) is (3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid.
What is the SMILES notation for (3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid?
The canonical SMILES for (3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid is O=C(O)C(OCc1ccccc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid?
The InChIKey is WYIPZNVRHSCUDZ-UFXYQILXSA-N. The full InChI is InChI=1S/C31H31NO3/c33-31(34)30(35-24-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)32(22-26-15-7-2-8-16-26)23-27-17-9-3-10-18-27/h1-20,29-30H,21-24H2,(H,33,34)/t29-,30?/m0/s1.
What are the key properties of (3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid?
(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid has a molecular weight of 465.59 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid is sourced from PubChem (CID 67650954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).