4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid

C13H20N6O7 — CID 174999277

IUPAC4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCNC(CO)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H20N6O7/c1-7-16-5-11(19(25)26)18(7)3-2-15-9(6-20)12(22)17-8(13(23)24)4-10(14)21/h5,8-9,15,20H,2-4,6H2,1H3,(H2,14,21)(H,17,22)(H,23,24)
InChIKeyHAIDIXAZVQOCOL-UHFFFAOYSA-N
MW372.34 g/mol
LogP-2.50
Rot. Bonds11

About 4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 174999277) has the molecular formula C13H20N6O7 and a molecular weight of 372.34 g/mol. Its IUPAC name is 4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID174999277
Molecular FormulaC13H20N6O7
Molecular Weight372.34 g/mol
Exact Mass372.14
IUPAC Name4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCNC(CO)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H20N6O7/c1-7-16-5-11(19(25)26)18(7)3-2-15-9(6-20)12(22)17-8(13(23)24)4-10(14)21/h5,8-9,15,20H,2-4,6H2,1H3,(H2,14,21)(H,17,22)(H,23,24)
InChIKeyHAIDIXAZVQOCOL-UHFFFAOYSA-N
XLogP-2.50
TPSA202.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 5-2.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid (CID 174999277) is 4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid is Cc1ncc([N+](=O)[O-])n1CCNC(CO)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is HAIDIXAZVQOCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O7/c1-7-16-5-11(19(25)26)18(7)3-2-15-9(6-20)12(22)17-8(13(23)24)4-10(14)21/h5,8-9,15,20H,2-4,6H2,1H3,(H2,14,21)(H,17,22)(H,23,24).
What are the key properties of 4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 372.34 g/mol, XLogP of -2.50, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 174999277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).