diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate

C13H18N4O7 — CID 135408976

IUPACdiethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H18N4O7/c1-3-23-9(18)6-5-8(13(20)24-4-2)16-12(19)10-11(17(21)22)15-7-14-10/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,19)/t8-/m0/s1
InChIKeyLQPKBADOUWEJPO-QMMMGPOBSA-N
MW342.31 g/mol
LogP0.32
Rot. Bonds9

About diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate

diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate (PubChem CID 135408976) has the molecular formula C13H18N4O7 and a molecular weight of 342.31 g/mol. Its IUPAC name is diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate
PubChem CID135408976
Molecular FormulaC13H18N4O7
Molecular Weight342.31 g/mol
Exact Mass342.12
IUPAC Namediethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H18N4O7/c1-3-23-9(18)6-5-8(13(20)24-4-2)16-12(19)10-11(17(21)22)15-7-14-10/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,19)/t8-/m0/s1
InChIKeyLQPKBADOUWEJPO-QMMMGPOBSA-N
XLogP0.32
TPSA153.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate (CID 135408976) is diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate?
The InChIKey is LQPKBADOUWEJPO-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18N4O7/c1-3-23-9(18)6-5-8(13(20)24-4-2)16-12(19)10-11(17(21)22)15-7-14-10/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,19)/t8-/m0/s1.
What are the key properties of diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate?
diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate has a molecular weight of 342.31 g/mol, XLogP of 0.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]pentanedioate is sourced from PubChem (CID 135408976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).