(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid

C15H14BrNO2 — CID 142700956

IUPAC(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid
SMILESC[C@@H](C(=O)O)N(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c1-11(15(18)19)17(13-5-3-2-4-6-13)14-9-7-12(16)8-10-14/h2-11H,1H3,(H,18,19)/t11-/m0/s1
InChIKeyCUBWRIWPYCFHHB-NSHDSACASA-N
MW320.19 g/mol
LogP4.06
Rot. Bonds4

About (2S)-2-(N-(4-bromophenyl)anilino)propanoic acid

(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid (PubChem CID 142700956) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is (2S)-2-(N-(4-bromophenyl)anilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid
PubChem CID142700956
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid
SMILESC[C@@H](C(=O)O)N(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c1-11(15(18)19)17(13-5-3-2-4-6-13)14-9-7-12(16)8-10-14/h2-11H,1H3,(H,18,19)/t11-/m0/s1
InChIKeyCUBWRIWPYCFHHB-NSHDSACASA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
2-(4-fluoro-N-(4-fluorophenyl)anilino)propanoic acid
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2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
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bromobenzene;2-methylpropanoic acid
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N-(4-bromophenyl)-N-[(1R)-1-phenylethyl]benzamide
CID 162689999
2-aminopropanoic acid;bromobenzene
CID 174728790
1,3-diamino-1-(4-bromophenyl)-3-(1-phenylethyl)urea
CID 146417690
(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
(2S)-2-(N-carbamoylanilino)propanoic acid
CID 54468578
(2S)-2-(N-methoxyanilino)propanoic acid
CID 54118972
2-(N-(4-bromophenyl)sulfonylanilino)propanoyl chloride
CID 50889560
3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-(4-bromophenyl)anilino)propanoic acid?
The IUPAC name of (2S)-2-(N-(4-bromophenyl)anilino)propanoic acid (CID 142700956) is (2S)-2-(N-(4-bromophenyl)anilino)propanoic acid.
What is the SMILES notation for (2S)-2-(N-(4-bromophenyl)anilino)propanoic acid?
The canonical SMILES for (2S)-2-(N-(4-bromophenyl)anilino)propanoic acid is C[C@@H](C(=O)O)N(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(N-(4-bromophenyl)anilino)propanoic acid?
The InChIKey is CUBWRIWPYCFHHB-NSHDSACASA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-11(15(18)19)17(13-5-3-2-4-6-13)14-9-7-12(16)8-10-14/h2-11H,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(N-(4-bromophenyl)anilino)propanoic acid?
(2S)-2-(N-(4-bromophenyl)anilino)propanoic acid has a molecular weight of 320.19 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-(4-bromophenyl)anilino)propanoic acid is sourced from PubChem (CID 142700956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).