2-(3-bromoanilino)-3-phenylpropanoic acid

C15H14BrNO2 — CID 54890868

IUPAC2-(3-bromoanilino)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cccc(Br)c1
InChIInChI=1S/C15H14BrNO2/c16-12-7-4-8-13(10-12)17-14(15(18)19)9-11-5-2-1-3-6-11/h1-8,10,14,17H,9H2,(H,18,19)
InChIKeySKHWPYWUKOPMKE-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.56
Rot. Bonds5

About 2-(3-bromoanilino)-3-phenylpropanoic acid

2-(3-bromoanilino)-3-phenylpropanoic acid (PubChem CID 54890868) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-(3-bromoanilino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(3-bromoanilino)-3-phenylpropanoic acid
PubChem CID54890868
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name2-(3-bromoanilino)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Nc1cccc(Br)c1
InChIInChI=1S/C15H14BrNO2/c16-12-7-4-8-13(10-12)17-14(15(18)19)9-11-5-2-1-3-6-11/h1-8,10,14,17H,9H2,(H,18,19)
InChIKeySKHWPYWUKOPMKE-UHFFFAOYSA-N
XLogP3.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromoanilino)-4-methylpentanoic acid
CID 60993001
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
2-(3-bromoanilino)-3-hydroxypropanamide
CID 104711177
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172
2-(4-bromoanilino)-3-(4-hydroxyphenyl)propanoic acid
CID 175401031
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
3-amino-2-(3-bromoanilino)-3-oxopropanoic acid
CID 67723108
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
(2S)-2-anilino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 141011722

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-3-phenylpropanoic acid?
The IUPAC name of 2-(3-bromoanilino)-3-phenylpropanoic acid (CID 54890868) is 2-(3-bromoanilino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(3-bromoanilino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(3-bromoanilino)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Nc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromoanilino)-3-phenylpropanoic acid?
The InChIKey is SKHWPYWUKOPMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c16-12-7-4-8-13(10-12)17-14(15(18)19)9-11-5-2-1-3-6-11/h1-8,10,14,17H,9H2,(H,18,19).
What are the key properties of 2-(3-bromoanilino)-3-phenylpropanoic acid?
2-(3-bromoanilino)-3-phenylpropanoic acid has a molecular weight of 320.19 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-3-phenylpropanoic acid is sourced from PubChem (CID 54890868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).