2-amino-3-nitro-3-phenylpropanoic acid

C9H10N2O4 — CID 10954802

IUPAC2-amino-3-nitro-3-phenylpropanoic acid
SMILESNC(C(=O)O)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c10-7(9(12)13)8(11(14)15)6-4-2-1-3-5-6/h1-5,7-8H,10H2,(H,12,13)
InChIKeyTUDFQFZQXROOGR-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.42
Rot. Bonds4

About 2-amino-3-nitro-3-phenylpropanoic acid

2-amino-3-nitro-3-phenylpropanoic acid (PubChem CID 10954802) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-amino-3-nitro-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-nitro-3-phenylpropanoic acid
PubChem CID10954802
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2-amino-3-nitro-3-phenylpropanoic acid
SMILESNC(C(=O)O)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c10-7(9(12)13)8(11(14)15)6-4-2-1-3-5-6/h1-5,7-8H,10H2,(H,12,13)
InChIKeyTUDFQFZQXROOGR-UHFFFAOYSA-N
XLogP0.42
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-3-iodo-3-phenylpropanoic acid
CID 69344520
(1R,2R)-1-nitro-1-phenylpentan-2-ol
CID 11543020
nitro(phenyl)methanamine
CID 174706034
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
2-amino-3-chloro-3-phenylpropanoic acid
CID 5001395
(2S)-2-amino-3,3-diphenylpropanoic acid;carbamic acid
CID 175734272
(2R,3R)-2-amino-3-fluoro-3-phenylpropanoic acid
CID 23234194
(2S,3S)-2-amino-3-phenylpentanedioic acid
CID 907743
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
benzene;nitro(phenyl)methanol
CID 174698323
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitro-3-phenylpropanoic acid?
The IUPAC name of 2-amino-3-nitro-3-phenylpropanoic acid (CID 10954802) is 2-amino-3-nitro-3-phenylpropanoic acid.
What is the SMILES notation for 2-amino-3-nitro-3-phenylpropanoic acid?
The canonical SMILES for 2-amino-3-nitro-3-phenylpropanoic acid is NC(C(=O)O)C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-amino-3-nitro-3-phenylpropanoic acid?
The InChIKey is TUDFQFZQXROOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-7(9(12)13)8(11(14)15)6-4-2-1-3-5-6/h1-5,7-8H,10H2,(H,12,13).
What are the key properties of 2-amino-3-nitro-3-phenylpropanoic acid?
2-amino-3-nitro-3-phenylpropanoic acid has a molecular weight of 210.19 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-3-phenylpropanoic acid is sourced from PubChem (CID 10954802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).