(2S)-2-amino-3-(4-nitrophenyl)propanoic acid

C9H10N2O4 — CID 13706

IUPAC(2S)-2-amino-3-(4-nitrophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKeyGTVVZTAFGPQSPC-QMMMGPOBSA-N
MW210.19 g/mol
LogP0.55
Rot. Bonds4

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

(2S)-2-amino-3-(4-nitrophenyl)propanoic acid (PubChem CID 13706) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-nitrophenyl)propanoic acid
PubChem CID13706
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(2S)-2-amino-3-(4-nitrophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKeyGTVVZTAFGPQSPC-QMMMGPOBSA-N
XLogP0.55
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 ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid (CID 13706) is (2S)-2-amino-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid is N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid?
The InChIKey is GTVVZTAFGPQSPC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid?
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid has a molecular weight of 210.19 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 13706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).