(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid

C19H23NO3 — CID 100553369

IUPAC(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid
SMILESCCN(CC)[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H23NO3/c1-3-20(4-2)18(19(21)22)14-15-10-12-17(13-11-15)23-16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyVOUBYLYKHNNFJH-SFHVURJKSA-N
MW313.40 g/mol
LogP3.82
Rot. Bonds8

About (2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid

(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid (PubChem CID 100553369) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid
PubChem CID100553369
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid
SMILESCCN(CC)[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C19H23NO3/c1-3-20(4-2)18(19(21)22)14-15-10-12-17(13-11-15)23-16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyVOUBYLYKHNNFJH-SFHVURJKSA-N
XLogP3.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896
2-(diethylamino)-3-(4-ethylphenyl)propanoic acid
CID 83969905
(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid
CID 100552636
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822955
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one
CID 59660716
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride
CID 159787435
2-(diethylamino)-4-methyl-1-phenylpentan-3-one;ethane
CID 145053921
(2R)-2-(diethylamino)-3-(2-methylphenyl)propanoic acid
CID 98822926
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid (CID 100553369) is (2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid is CCN(CC)[C@@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid?
The InChIKey is VOUBYLYKHNNFJH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-20(4-2)18(19(21)22)14-15-10-12-17(13-11-15)23-16-8-6-5-7-9-16/h5-13,18H,3-4,14H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid?
(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 100553369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).