(2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid

C9H14N4O4 — CID 122049858

IUPAC(2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid
SMILESCCn1c(C)nc([N+](=O)[O-])c1N[C@H](C)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-4-12-6(3)11-8(13(16)17)7(12)10-5(2)9(14)15/h5,10H,4H2,1-3H3,(H,14,15)/t5-/m1/s1
InChIKeyVGCGLDDNIYTVBG-RXMQYKEDSA-N
MW242.23 g/mol
LogP1.00
Rot. Bonds5

About (2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid

(2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid (PubChem CID 122049858) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is (2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid
PubChem CID122049858
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name(2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid
SMILESCCn1c(C)nc([N+](=O)[O-])c1N[C@H](C)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-4-12-6(3)11-8(13(16)17)7(12)10-5(2)9(14)15/h5,10H,4H2,1-3H3,(H,14,15)/t5-/m1/s1
InChIKeyVGCGLDDNIYTVBG-RXMQYKEDSA-N
XLogP1.00
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid (CID 122049858) is (2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid is CCn1c(C)nc([N+](=O)[O-])c1N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid?
The InChIKey is VGCGLDDNIYTVBG-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-4-12-6(3)11-8(13(16)17)7(12)10-5(2)9(14)15/h5,10H,4H2,1-3H3,(H,14,15)/t5-/m1/s1.
What are the key properties of (2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid?
(2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid has a molecular weight of 242.23 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid is sourced from PubChem (CID 122049858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).