(2S)-2-(4-bromoanilino)propanoic acid

C9H10BrNO2 — CID 40788312

IUPAC(2S)-2-(4-bromoanilino)propanoic acid
SMILESC[C@H](Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C9H10BrNO2/c1-6(9(12)13)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)/t6-/m0/s1
InChIKeyWZOJQKSLTMPDCN-LURJTMIESA-N
MW244.09 g/mol
LogP2.33
Rot. Bonds3

About (2S)-2-(4-bromoanilino)propanoic acid

(2S)-2-(4-bromoanilino)propanoic acid (PubChem CID 40788312) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is (2S)-2-(4-bromoanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-bromoanilino)propanoic acid
PubChem CID40788312
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name(2S)-2-(4-bromoanilino)propanoic acid
SMILESC[C@H](Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C9H10BrNO2/c1-6(9(12)13)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)/t6-/m0/s1
InChIKeyWZOJQKSLTMPDCN-LURJTMIESA-N
XLogP2.33
TPSA49.33 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 ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromoanilino)propanoic acid?
The IUPAC name of (2S)-2-(4-bromoanilino)propanoic acid (CID 40788312) is (2S)-2-(4-bromoanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(4-bromoanilino)propanoic acid?
The canonical SMILES for (2S)-2-(4-bromoanilino)propanoic acid is C[C@H](Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(4-bromoanilino)propanoic acid?
The InChIKey is WZOJQKSLTMPDCN-LURJTMIESA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-6(9(12)13)11-8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-(4-bromoanilino)propanoic acid?
(2S)-2-(4-bromoanilino)propanoic acid has a molecular weight of 244.09 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromoanilino)propanoic acid is sourced from PubChem (CID 40788312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).