(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium

C17H20BrNO2 — CID 86609664

IUPAC(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium
SMILESC[C@@H]([NH3+])c1ccccc1.C[C@H](C(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2.C8H11N/c1-6(9(11)12)7-2-4-8(10)5-3-7;1-7(9)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12);2-7H,9H2,1H3/t6-;7-/m01/s1
InChIKeyRMXIJFQQLNEKEH-CYVRTLFJSA-N
MW350.26 g/mol
LogP2.29
Rot. Bonds3

About (2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium

(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium (PubChem CID 86609664) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium
PubChem CID86609664
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium
SMILESC[C@@H]([NH3+])c1ccccc1.C[C@H](C(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C9H9BrO2.C8H11N/c1-6(9(11)12)7-2-4-8(10)5-3-7;1-7(9)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12);2-7H,9H2,1H3/t6-;7-/m01/s1
InChIKeyRMXIJFQQLNEKEH-CYVRTLFJSA-N
XLogP2.29
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azanium 2-phenylpropanoate
CID 146635852
cesium 2-phenylpropanoate
CID 23721405
(2S)-2-(3-fluoro-4-phenylphenyl)propanoate;[(1S)-1-phenylethyl]azanium
CID 139088547
(2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate
CID 139069403
benzylazanium;(2R)-2-phenylpropanoate
CID 139061083
2-(3-bromophenyl)acetate;[(1R)-1-phenylethyl]azanium
CID 139147193
[(1S)-1-phenylethyl]azanium
CID 7855572
(2R)-2-(4-fluorophenyl)propanoate
CID 7005039
(2R,3R)-2-azaniumyl-3-phenylbutanoate
CID 6951461
disodium;2-(4-oxidophenyl)propanoate
CID 171474664
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-phenylacetamide
CID 81359115
(2R)-2-(hydroxymethyl)hexanoate;[(1R)-1-phenylethyl]azanium
CID 131727187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium?
The IUPAC name of (2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium (CID 86609664) is (2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium.
What is the SMILES notation for (2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium?
The canonical SMILES for (2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium is C[C@@H]([NH3+])c1ccccc1.C[C@H](C(=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium?
The InChIKey is RMXIJFQQLNEKEH-CYVRTLFJSA-N. The full InChI is InChI=1S/C9H9BrO2.C8H11N/c1-6(9(11)12)7-2-4-8(10)5-3-7;1-7(9)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12);2-7H,9H2,1H3/t6-;7-/m01/s1.
What are the key properties of (2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium?
(2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium has a molecular weight of 350.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)propanoate;[(1R)-1-phenylethyl]azanium is sourced from PubChem (CID 86609664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).