(2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid

C9H8Br3NO2 — CID 131862569

IUPAC(2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid
SMILESN[C@@H](Cc1cc(Br)cc(Br)c1Br)C(=O)O
InChIInChI=1S/C9H8Br3NO2/c10-5-1-4(2-7(13)9(14)15)8(12)6(11)3-5/h1,3,7H,2,13H2,(H,14,15)/t7-/m0/s1
InChIKeyYYDJYEGISPVMAI-ZETCQYMHSA-N
MW401.88 g/mol
LogP2.93
Rot. Bonds3

About (2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid

(2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid (PubChem CID 131862569) has the molecular formula C9H8Br3NO2 and a molecular weight of 401.88 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid
PubChem CID131862569
Molecular FormulaC9H8Br3NO2
Molecular Weight401.88 g/mol
Exact Mass398.81
IUPAC Name(2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid
SMILESN[C@@H](Cc1cc(Br)cc(Br)c1Br)C(=O)O
InChIInChI=1S/C9H8Br3NO2/c10-5-1-4(2-7(13)9(14)15)8(12)6(11)3-5/h1,3,7H,2,13H2,(H,14,15)/t7-/m0/s1
InChIKeyYYDJYEGISPVMAI-ZETCQYMHSA-N
XLogP2.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2,3-dibromophenyl)propanoic acid
CID 22326254
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(2R)-2-amino-3-(2-amino-4-bromophenyl)propanoic acid
CID 130607819
2-amino-3-(2-hydroxy-3,5-diiodophenyl)propanoic acid
CID 142647558
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 170879238
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 136574243
2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid
CID 117464879
(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid
CID 130612428
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
2-amino-3-(2,5-difluoro-4-pyridinyl)propanoic acid
CID 84670465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid (CID 131862569) is (2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid is N[C@@H](Cc1cc(Br)cc(Br)c1Br)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid?
The InChIKey is YYDJYEGISPVMAI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8Br3NO2/c10-5-1-4(2-7(13)9(14)15)8(12)6(11)3-5/h1,3,7H,2,13H2,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid?
(2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid has a molecular weight of 401.88 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,3,5-tribromophenyl)propanoic acid is sourced from PubChem (CID 131862569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).