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

C13H18ClNO2 — CID 98822955

IUPAC(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
SMILESCCN(CC)[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-3-15(4-2)12(13(16)17)9-10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyLHRMUUWYOJBLBB-LBPRGKRZSA-N
MW255.75 g/mol
LogP2.68
Rot. Bonds6

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

(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid (PubChem CID 98822955) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
PubChem CID98822955
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
SMILESCCN(CC)[C@@H](Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-3-15(4-2)12(13(16)17)9-10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyLHRMUUWYOJBLBB-LBPRGKRZSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
2-(diethylamino)-3-(4-ethylphenyl)propanoic acid
CID 83969905
(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid
CID 100552636
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896
(2S)-2-(diethylamino)-3-(4-phenoxyphenyl)propanoic acid
CID 100553369
2-(diethylamino)-3-(3,5-dimethylphenyl)propanoic acid
CID 83969909
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(diethylamino)propanoic acid
CID 98822940
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
4-(4-chlorophenyl)-3-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 82352266
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid
CID 66173510

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid (CID 98822955) is (2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid is CCN(CC)[C@@H](Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid?
The InChIKey is LHRMUUWYOJBLBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-15(4-2)12(13(16)17)9-10-5-7-11(14)8-6-10/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid?
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid has a molecular weight of 255.75 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid is sourced from PubChem (CID 98822955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).