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

C27H34N2O6 — CID 118726960

IUPAC[3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)OCc2cccc(CO[N+](=O)[O-])c2)CC1
InChIInChI=1S/C27H34N2O6/c1-19(2)23-11-13-24(14-12-23)26(30)28-25(16-20-7-4-3-5-8-20)27(31)34-17-21-9-6-10-22(15-21)18-35-29(32)33/h3-10,15,19,23-25H,11-14,16-18H2,1-2H3,(H,28,30)/t23?,24?,25-/m1/s1
InChIKeyIAGZSMWIWFZJFZ-DDJHWDJXSA-N
MW482.58 g/mol
LogP4.63
Rot. Bonds11

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

[3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate (PubChem CID 118726960) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
PubChem CID118726960
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name[3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
SMILESCC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)OCc2cccc(CO[N+](=O)[O-])c2)CC1
InChIInChI=1S/C27H34N2O6/c1-19(2)23-11-13-24(14-12-23)26(30)28-25(16-20-7-4-3-5-8-20)27(31)34-17-21-9-6-10-22(15-21)18-35-29(32)33/h3-10,15,19,23-25H,11-14,16-18H2,1-2H3,(H,28,30)/t23?,24?,25-/m1/s1
InChIKeyIAGZSMWIWFZJFZ-DDJHWDJXSA-N
XLogP4.63
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.63
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'}

Analyze [3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate with MolForge

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Related Compounds

[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enyl] 3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
CID 67447485
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 54143989
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide
CID 143582761
2-[[4-[(2-aminopropanoylamino)methyl]cyclohexanecarbonyl]amino]-3-phenylpropanoic acid
CID 4839496
N-[(2R)-1-[(1,1-dioxothiolan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 71829698

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The IUPAC name of [3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate (CID 118726960) is [3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate is CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)OCc2cccc(CO[N+](=O)[O-])c2)CC1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
The InChIKey is IAGZSMWIWFZJFZ-DDJHWDJXSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-19(2)23-11-13-24(14-12-23)26(30)28-25(16-20-7-4-3-5-8-20)27(31)34-17-21-9-6-10-22(15-21)18-35-29(32)33/h3-10,15,19,23-25H,11-14,16-18H2,1-2H3,(H,28,30)/t23?,24?,25-/m1/s1.
What are the key properties of [3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate?
[3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate has a molecular weight of 482.58 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate is sourced from PubChem (CID 118726960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).