[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C20H23N3O7 — CID 124739530

IUPAC[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C20H23N3O7/c1-11-6-3-4-8-14(11)21-18(25)12(2)30-16(24)10-22-19(26)13-7-5-9-15(23(28)29)17(13)20(22)27/h5,7,9,11-12,14H,3-4,6,8,10H2,1-2H3,(H,21,25)/t11-,12+,14-/m1/s1
InChIKeySUHLTYURFCLCCA-MBNYWOFBSA-N
MW417.42 g/mol
LogP1.82
Rot. Bonds6

About [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 124739530) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID124739530
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESC[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C20H23N3O7/c1-11-6-3-4-8-14(11)21-18(25)12(2)30-16(24)10-22-19(26)13-7-5-9-15(23(28)29)17(13)20(22)27/h5,7,9,11-12,14H,3-4,6,8,10H2,1-2H3,(H,21,25)/t11-,12+,14-/m1/s1
InChIKeySUHLTYURFCLCCA-MBNYWOFBSA-N
XLogP1.82
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate with MolForge

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Related Compounds

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 24979821
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 55419145
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 46666198
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42973129
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587758
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7242381
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587805
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951303
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8572651
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 41071299
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 25473450
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8521777

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 124739530) is [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is C[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is SUHLTYURFCLCCA-MBNYWOFBSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-11-6-3-4-8-14(11)21-18(25)12(2)30-16(24)10-22-19(26)13-7-5-9-15(23(28)29)17(13)20(22)27/h5,7,9,11-12,14H,3-4,6,8,10H2,1-2H3,(H,21,25)/t11-,12+,14-/m1/s1.
What are the key properties of [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 417.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 124739530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).