[4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate

C28H36N2O6 — CID 118726964

IUPAC[4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
SMILESCC(O[N+](=O)[O-])c1ccc(COC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCC(C(C)C)CC2)cc1
InChIInChI=1S/C28H36N2O6/c1-19(2)23-13-15-25(16-14-23)27(31)29-26(17-21-7-5-4-6-8-21)28(32)35-18-22-9-11-24(12-10-22)20(3)36-30(33)34/h4-12,19-20,23,25-26H,13-18H2,1-3H3,(H,29,31)/t20?,23?,25?,26-/m1/s1
InChIKeyYZFZCGHCQNTKGM-NPGMPTMFSA-N
MW496.60 g/mol
LogP5.19
Rot. Bonds11

About [4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate

[4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate (PubChem CID 118726964) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is [4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate.

Molecular Properties

Compound Name[4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
PubChem CID118726964
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name[4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
SMILESCC(O[N+](=O)[O-])c1ccc(COC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCC(C(C)C)CC2)cc1
InChIInChI=1S/C28H36N2O6/c1-19(2)23-13-15-25(16-14-23)27(31)29-26(17-21-7-5-4-6-8-21)28(32)35-18-22-9-11-24(12-10-22)20(3)36-30(33)34/h4-12,19-20,23,25-26H,13-18H2,1-3H3,(H,29,31)/t20?,23?,25?,26-/m1/s1
InChIKeyYZFZCGHCQNTKGM-NPGMPTMFSA-N
XLogP5.19
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The IUPAC name of [4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate (CID 118726964) is [4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate.
What is the SMILES notation for [4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The canonical SMILES for [4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate is CC(O[N+](=O)[O-])c1ccc(COC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCC(C(C)C)CC2)cc1.
What is the InChIKey of [4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The InChIKey is YZFZCGHCQNTKGM-NPGMPTMFSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-19(2)23-13-15-25(16-14-23)27(31)29-26(17-21-7-5-4-6-8-21)28(32)35-18-22-9-11-24(12-10-22)20(3)36-30(33)34/h4-12,19-20,23,25-26H,13-18H2,1-3H3,(H,29,31)/t20?,23?,25?,26-/m1/s1.
What are the key properties of [4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
[4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate has a molecular weight of 496.60 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate is sourced from PubChem (CID 118726964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).