(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate

C12H15NO3 — CID 59658366

IUPAC(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
SMILESCC(=O)Cc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C12H15NO3/c1-8(14)6-9-2-4-10(5-3-9)7-11(13)12(15)16/h2-5,11H,6-7,13H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyNDODYGSFOCKQEP-NSHDSACASA-N
MW221.26 g/mol
LogP-1.28
Rot. Bonds5

About (2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate

(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate (PubChem CID 59658366) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
PubChem CID59658366
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
SMILESCC(=O)Cc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1
InChIInChI=1S/C12H15NO3/c1-8(14)6-9-2-4-10(5-3-9)7-11(13)12(15)16/h2-5,11H,6-7,13H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyNDODYGSFOCKQEP-NSHDSACASA-N
XLogP-1.28
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate
CID 59658371
(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
CID 40520293
(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate
CID 59620882
2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate
CID 58185738
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
CID 78442304

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate (CID 59658366) is (2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate is CC(=O)Cc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate?
The InChIKey is NDODYGSFOCKQEP-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(14)6-9-2-4-10(5-3-9)7-11(13)12(15)16/h2-5,11H,6-7,13H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate?
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate has a molecular weight of 221.26 g/mol, XLogP of -1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate is sourced from PubChem (CID 59658366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).