2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid

C13H21N5O6 — CID 86135756

IUPAC2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C13H21N5O6/c1-9-16-8-11(18(22)23)17(9)6-7-24-13(21)15-5-3-2-4-10(14)12(19)20/h8,10H,2-7,14H2,1H3,(H,15,21)(H,19,20)
InChIKeyXHEHCVNMLLVAAZ-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.41
Rot. Bonds10

About 2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid

2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid (PubChem CID 86135756) has the molecular formula C13H21N5O6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid
PubChem CID86135756
Molecular FormulaC13H21N5O6
Molecular Weight343.34 g/mol
Exact Mass343.15
IUPAC Name2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)NCCCCC(N)C(=O)O
InChIInChI=1S/C13H21N5O6/c1-9-16-8-11(18(22)23)17(9)6-7-24-13(21)15-5-3-2-4-10(14)12(19)20/h8,10H,2-7,14H2,1H3,(H,15,21)(H,19,20)
InChIKeyXHEHCVNMLLVAAZ-UHFFFAOYSA-N
XLogP0.41
TPSA162.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid?
The IUPAC name of 2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid (CID 86135756) is 2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid?
The canonical SMILES for 2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid is Cc1ncc([N+](=O)[O-])n1CCOC(=O)NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid?
The InChIKey is XHEHCVNMLLVAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O6/c1-9-16-8-11(18(22)23)17(9)6-7-24-13(21)15-5-3-2-4-10(14)12(19)20/h8,10H,2-7,14H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid?
2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid has a molecular weight of 343.34 g/mol, XLogP of 0.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 86135756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).