(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid

C9H9BrN2O5 — CID 170692685

IUPAC(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
SMILESN[C@@H](Cc1cc(Br)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H9BrN2O5/c10-5-1-4(2-6(11)9(14)15)3-7(8(5)13)12(16)17/h1,3,6,13H,2,11H2,(H,14,15)/t6-/m0/s1
InChIKeyOBBRAVSWGURSPS-LURJTMIESA-N
MW305.08 g/mol
LogP1.02
Rot. Bonds4

About (2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid

(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid (PubChem CID 170692685) has the molecular formula C9H9BrN2O5 and a molecular weight of 305.08 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
PubChem CID170692685
Molecular FormulaC9H9BrN2O5
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Name(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
SMILESN[C@@H](Cc1cc(Br)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H9BrN2O5/c10-5-1-4(2-6(11)9(14)15)3-7(8(5)13)12(16)17/h1,3,6,13H,2,11H2,(H,14,15)/t6-/m0/s1
InChIKeyOBBRAVSWGURSPS-LURJTMIESA-N
XLogP1.02
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
3-amino-2-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 117490171
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
4-(2-amino-2-methylpropyl)-2-bromo-6-nitrophenol
CID 117466873
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid
CID 117464879
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
CID 170879876
ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid (CID 170692685) is (2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid is N[C@@H](Cc1cc(Br)c(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid?
The InChIKey is OBBRAVSWGURSPS-LURJTMIESA-N. The full InChI is InChI=1S/C9H9BrN2O5/c10-5-1-4(2-6(11)9(14)15)3-7(8(5)13)12(16)17/h1,3,6,13H,2,11H2,(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid?
(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid has a molecular weight of 305.08 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 170692685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).