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

C10H15N5O5 — CID 46205515

IUPAC3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)C(N)CC(=O)O
InChIInChI=1S/C10H15N5O5/c1-6-13-5-8(15(19)20)14(6)3-2-12-10(18)7(11)4-9(16)17/h5,7H,2-4,11H2,1H3,(H,12,18)(H,16,17)
InChIKeyINBIEQCAKSOIQF-UHFFFAOYSA-N
MW285.26 g/mol
LogP-0.98
Rot. Bonds7

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

3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 46205515) has the molecular formula C10H15N5O5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid
PubChem CID46205515
Molecular FormulaC10H15N5O5
Molecular Weight285.26 g/mol
Exact Mass285.11
IUPAC Name3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)C(N)CC(=O)O
InChIInChI=1S/C10H15N5O5/c1-6-13-5-8(15(19)20)14(6)3-2-12-10(18)7(11)4-9(16)17/h5,7H,2-4,11H2,1H3,(H,12,18)(H,16,17)
InChIKeyINBIEQCAKSOIQF-UHFFFAOYSA-N
XLogP-0.98
TPSA153.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid (CID 46205515) is 3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid is Cc1ncc([N+](=O)[O-])n1CCNC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is INBIEQCAKSOIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O5/c1-6-13-5-8(15(19)20)14(6)3-2-12-10(18)7(11)4-9(16)17/h5,7H,2-4,11H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 285.26 g/mol, XLogP of -0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 46205515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).