2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid

C13H18N4O5 — CID 122067132

IUPAC2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N(C1CC1)C(C)C(=O)O
InChIInChI=1S/C13H18N4O5/c1-8(13(19)20)16(10-3-4-10)12(18)5-6-15-7-11(17(21)22)14-9(15)2/h7-8,10H,3-6H2,1-2H3,(H,19,20)
InChIKeyVZWQDZDMHBKPKR-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.95
Rot. Bonds7

About 2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid

2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid (PubChem CID 122067132) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid
PubChem CID122067132
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N(C1CC1)C(C)C(=O)O
InChIInChI=1S/C13H18N4O5/c1-8(13(19)20)16(10-3-4-10)12(18)5-6-15-7-11(17(21)22)14-9(15)2/h7-8,10H,3-6H2,1-2H3,(H,19,20)
InChIKeyVZWQDZDMHBKPKR-UHFFFAOYSA-N
XLogP0.95
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
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 2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid (CID 122067132) is 2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid is Cc1nc([N+](=O)[O-])cn1CCC(=O)N(C1CC1)C(C)C(=O)O.
What is the InChIKey of 2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid?
The InChIKey is VZWQDZDMHBKPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-8(13(19)20)16(10-3-4-10)12(18)5-6-15-7-11(17(21)22)14-9(15)2/h7-8,10H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid?
2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid has a molecular weight of 310.31 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 122067132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).