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

C9H9IN2O4 — CID 54574280

IUPAC(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc([N+](=O)[O-])cc1I)C(=O)O
InChIInChI=1S/C9H9IN2O4/c10-7-4-6(12(15)16)2-1-5(7)3-8(11)9(13)14/h1-2,4,8H,3,11H2,(H,13,14)/t8-/m0/s1
InChIKeyZZLMXWAZFDJTEE-QMMMGPOBSA-N
MW336.09 g/mol
LogP1.15
Rot. Bonds4

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

(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid (PubChem CID 54574280) has the molecular formula C9H9IN2O4 and a molecular weight of 336.09 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
PubChem CID54574280
Molecular FormulaC9H9IN2O4
Molecular Weight336.09 g/mol
Exact Mass335.96
IUPAC Name(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
SMILESN[C@@H](Cc1ccc([N+](=O)[O-])cc1I)C(=O)O
InChIInChI=1S/C9H9IN2O4/c10-7-4-6(12(15)16)2-1-5(7)3-8(11)9(13)14/h1-2,4,8H,3,11H2,(H,13,14)/t8-/m0/s1
InChIKeyZZLMXWAZFDJTEE-QMMMGPOBSA-N
XLogP1.15
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.09
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(2-iodo-4-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid (CID 54574280) is (2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid is N[C@@H](Cc1ccc([N+](=O)[O-])cc1I)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid?
The InChIKey is ZZLMXWAZFDJTEE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9IN2O4/c10-7-4-6(12(15)16)2-1-5(7)3-8(11)9(13)14/h1-2,4,8H,3,11H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid?
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid has a molecular weight of 336.09 g/mol, XLogP of 1.15, 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-(2-iodo-4-nitrophenyl)propanoic acid is sourced from PubChem (CID 54574280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).