(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid

C25H27NO2 — CID 10761896

IUPAC(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H27NO2/c1-2-22(17-25(27)28)23-14-9-15-24(16-23)26(18-20-10-5-3-6-11-20)19-21-12-7-4-8-13-21/h3-16,22H,2,17-19H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyNCSOELPGDHGTSN-QFIPXVFZSA-N
MW373.50 g/mol
LogP5.86
Rot. Bonds9

About (3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid

(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid (PubChem CID 10761896) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
PubChem CID10761896
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H27NO2/c1-2-22(17-25(27)28)23-14-9-15-24(16-23)26(18-20-10-5-3-6-11-20)19-21-12-7-4-8-13-21/h3-16,22H,2,17-19H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyNCSOELPGDHGTSN-QFIPXVFZSA-N
XLogP5.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-3-[(3R)-3-[3-(dibenzylamino)phenyl]pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10601997
ethane;3-phenylpentanoic acid
CID 142147200
methyl (3R)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoate
CID 59928549
methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate
CID 90976127
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
2-[N-[[3-(difluoromethyl)phenyl]methyl]anilino]acetic acid
CID 115529550
3-[3-(tritylamino)phenyl]pentanoic acid
CID 21477141
N,N-dibenzyl-3-(1-ethoxyprop-2-enyl)aniline
CID 166798527
N,N-dibenzylaniline
CID 139071697
3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699
5-(N-benzylanilino)-3-methyl-5-oxopentanoic acid
CID 11709377
(2S)-2-[[2-(N-benzylanilino)acetyl]amino]-N-ethylbutanamide
CID 155963661

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid (CID 10761896) is (3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid is CC[C@@H](CC(=O)O)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of (3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid?
The InChIKey is NCSOELPGDHGTSN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27NO2/c1-2-22(17-25(27)28)23-14-9-15-24(16-23)26(18-20-10-5-3-6-11-20)19-21-12-7-4-8-13-21/h3-16,22H,2,17-19H2,1H3,(H,27,28)/t22-/m0/s1.
What are the key properties of (3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid?
(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid has a molecular weight of 373.50 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid is sourced from PubChem (CID 10761896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).