(3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid

C22H29NO3 — CID 123182974

IUPAC(3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid
SMILESCCN(CC)CC[C@@](O)(Cc1ccccc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C22H29NO3/c1-3-23(4-2)16-15-22(26,17-18-11-7-5-8-12-18)20(21(24)25)19-13-9-6-10-14-19/h5-14,20,26H,3-4,15-17H2,1-2H3,(H,24,25)/t20?,22-/m1/s1
InChIKeyALJWAWZTLYHUER-LWMIZPGFSA-N
MW355.48 g/mol
LogP3.56
Rot. Bonds10

About (3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid

(3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid (PubChem CID 123182974) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid
PubChem CID123182974
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid
SMILESCCN(CC)CC[C@@](O)(Cc1ccccc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C22H29NO3/c1-3-23(4-2)16-15-22(26,17-18-11-7-5-8-12-18)20(21(24)25)19-13-9-6-10-14-19/h5-14,20,26H,3-4,15-17H2,1-2H3,(H,24,25)/t20?,22-/m1/s1
InChIKeyALJWAWZTLYHUER-LWMIZPGFSA-N
XLogP3.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride
CID 117067436
(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
4-(diethylamino)-2-(4-methoxyphenyl)-1-phenylbutan-2-ol
CID 134112226
1-phenylpentane-2,2-diol
CID 56635388
sodium;3-[4-[6-(diethylamino)hexyl]phenyl]propanoic acid;hydride;3-phenylpropanoic acid
CID 173367793
5-ethyl-5-hydroxy-4-phenylheptan-3-one
CID 129196616
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 62853866
(1R,2R,3S)-3-benzyl-2-methyl-1-phenylpentane-1,3-diol
CID 11055205
bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
CID 3060795
N,N'-bis(2-benzyl-2-hydroxy-1,3-diphenylpropyl)propanediamide
CID 23141086
N-tert-butyl-2-[2-(diethylamino)ethylamino]-2-phenylacetamide
CID 54271969
N,N-diethyl-17-phenylheptadecan-1-amine;hydrochloride
CID 173450606

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid?
The IUPAC name of (3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid (CID 123182974) is (3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid.
What is the SMILES notation for (3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid?
The canonical SMILES for (3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid is CCN(CC)CC[C@@](O)(Cc1ccccc1)C(C(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid?
The InChIKey is ALJWAWZTLYHUER-LWMIZPGFSA-N. The full InChI is InChI=1S/C22H29NO3/c1-3-23(4-2)16-15-22(26,17-18-11-7-5-8-12-18)20(21(24)25)19-13-9-6-10-14-19/h5-14,20,26H,3-4,15-17H2,1-2H3,(H,24,25)/t20?,22-/m1/s1.
What are the key properties of (3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid?
(3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid has a molecular weight of 355.48 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid is sourced from PubChem (CID 123182974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).