2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid

C20H20N4O8 — CID 4170493

IUPAC2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid
SMILESO=C(NCCCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O8/c25-18(13-4-8-15(9-5-13)23(29)30)21-12-2-1-3-17(20(27)28)22-19(26)14-6-10-16(11-7-14)24(31)32/h4-11,17H,1-3,12H2,(H,21,25)(H,22,26)(H,27,28)
InChIKeyLDAKSBDZZOKONV-UHFFFAOYSA-N
MW444.40 g/mol
LogP2.29
Rot. Bonds11

About 2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid

2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid (PubChem CID 4170493) has the molecular formula C20H20N4O8 and a molecular weight of 444.40 g/mol. Its IUPAC name is 2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid
PubChem CID4170493
Molecular FormulaC20H20N4O8
Molecular Weight444.40 g/mol
Exact Mass444.13
IUPAC Name2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid
SMILESO=C(NCCCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O8/c25-18(13-4-8-15(9-5-13)23(29)30)21-12-2-1-3-17(20(27)28)22-19(26)14-6-10-16(11-7-14)24(31)32/h4-11,17H,1-3,12H2,(H,21,25)(H,22,26)(H,27,28)
InChIKeyLDAKSBDZZOKONV-UHFFFAOYSA-N
XLogP2.29
TPSA181.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
4-Nitrohippuric acid
CID 17549
N-(4-Aminobenzoyl)-L-glutamic acid
CID 196473
Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 2787063
N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide
CID 9943996
N,N'-bis(p-nitrobenzoyl)ethylenediamine
CID 2134211
N-(cyclohexylmethyl)-4-nitrobenzamide
CID 2666713
4-nitro-N-(2-phenylethyl)benzamide
CID 230117
N-(4-Nitrobenzoyl)-L-glutamic acid
CID 2724179
N-(1-(hydroxymethyl)-2-(4-nitrophenyl)-2-oxoethyl)acetamide
CID 65112
Glycine, N-(3-nitrobenzoyl)-
CID 94858
N-(3,5-Dinitrobenzoyl)-DL-leucine
CID 344243

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid?
The IUPAC name of 2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid (CID 4170493) is 2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid?
The canonical SMILES for 2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid is O=C(NCCCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid?
The InChIKey is LDAKSBDZZOKONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O8/c25-18(13-4-8-15(9-5-13)23(29)30)21-12-2-1-3-17(20(27)28)22-19(26)14-6-10-16(11-7-14)24(31)32/h4-11,17H,1-3,12H2,(H,21,25)(H,22,26)(H,27,28).
What are the key properties of 2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid?
2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid has a molecular weight of 444.40 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-nitrobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 4170493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).