(2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate

C9H10N2O5 — CID 51671208

IUPAC(2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-]
InChIInChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKeyFBTSQILOGYXGMD-LURJTMIESA-N
MW226.19 g/mol
LogP-1.80
Rot. Bonds4

About (2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate

(2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate (PubChem CID 51671208) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate
PubChem CID51671208
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name(2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-]
InChIInChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKeyFBTSQILOGYXGMD-LURJTMIESA-N
XLogP-1.80
TPSA131.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
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

3-Nitro-L-tyrosine
CID 65124
3-Nitro-DL-tyrosine
CID 235719
4-Hydroxy-3-nitrophenylacetic acid
CID 447364
3,5-dinitro-L-tyrosine
CID 439948
3,5-Dinitro-4-hydroxyphenacetic acid
CID 98596
2-Amino-3-(4-methoxy-3-nitro-phenyl)-propionic acid methyl ester
CID 16682373
N-Acetyl-3,5-dinitro-l-tyrosine
CID 1551646
3-Aminotyrosine
CID 160450
3-(4-Hydroxy-3,5-dinitrophenyl)propanoic acid
CID 289352
3-(4-Hydroxy-3-nitrophenyl)propanoic acid
CID 2774186
4,4-Bis-(4-hydroxy-3-nitrophenyl)-valeric acid
CID 3836240
3-Nitrotyramine
CID 18958330

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate (CID 51671208) is (2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate is [NH3+][C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate?
The InChIKey is FBTSQILOGYXGMD-LURJTMIESA-N. The full InChI is InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate?
(2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate has a molecular weight of 226.19 g/mol, XLogP of -1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(4-hydroxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 51671208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).