(3S)-3-amino-3-(2-bromophenyl)propanoic acid

C9H10BrNO2 — CID 2761724

IUPAC(3S)-3-amino-3-(2-bromophenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccccc1Br
InChIInChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyOETRFEPZCAGEMK-QMMMGPOBSA-N
MW244.09 g/mol
LogP1.92
Rot. Bonds3

About (3S)-3-amino-3-(2-bromophenyl)propanoic acid

(3S)-3-amino-3-(2-bromophenyl)propanoic acid (PubChem CID 2761724) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-bromophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-bromophenyl)propanoic acid
PubChem CID2761724
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name(3S)-3-amino-3-(2-bromophenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccccc1Br
InChIInChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyOETRFEPZCAGEMK-QMMMGPOBSA-N
XLogP1.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-bromophenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(2-bromophenyl)propanoic acid (CID 2761724) is (3S)-3-amino-3-(2-bromophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2-bromophenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2-bromophenyl)propanoic acid is N[C@@H](CC(=O)O)c1ccccc1Br.
What is the InChIKey of (3S)-3-amino-3-(2-bromophenyl)propanoic acid?
The InChIKey is OETRFEPZCAGEMK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-bromophenyl)propanoic acid?
(3S)-3-amino-3-(2-bromophenyl)propanoic acid has a molecular weight of 244.09 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-bromophenyl)propanoic acid is sourced from PubChem (CID 2761724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).