[(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate

C20H22N2O5 — CID 122384314

IUPAC[(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate
SMILESCCCC[C@@H](CNC(=O)c1ccccc1[N+](=O)[O-])OC(=O)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-2-3-11-16(27-20(24)15-9-5-4-6-10-15)14-21-19(23)17-12-7-8-13-18(17)22(25)26/h4-10,12-13,16H,2-3,11,14H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyMWYBDQRIUGQWCX-INIZCTEOSA-N
MW370.40 g/mol
LogP3.74
Rot. Bonds9

About [(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate

[(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate (PubChem CID 122384314) has the molecular formula C20H22N2O5 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate
PubChem CID122384314
Molecular FormulaC20H22N2O5
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Name[(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate
SMILESCCCC[C@@H](CNC(=O)c1ccccc1[N+](=O)[O-])OC(=O)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-2-3-11-16(27-20(24)15-9-5-4-6-10-15)14-21-19(23)17-12-7-8-13-18(17)22(25)26/h4-10,12-13,16H,2-3,11,14H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyMWYBDQRIUGQWCX-INIZCTEOSA-N
XLogP3.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate?
The IUPAC name of [(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate (CID 122384314) is [(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate is CCCC[C@@H](CNC(=O)c1ccccc1[N+](=O)[O-])OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate?
The InChIKey is MWYBDQRIUGQWCX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-3-11-16(27-20(24)15-9-5-4-6-10-15)14-21-19(23)17-12-7-8-13-18(17)22(25)26/h4-10,12-13,16H,2-3,11,14H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of [(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate?
[(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate has a molecular weight of 370.40 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2-nitrobenzoyl)amino]hexan-2-yl] benzoate is sourced from PubChem (CID 122384314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).