methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate

C28H32N2O9 — CID 68785971

IUPACmethyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C28H32N2O9/c1-17(31)37-24(26(33)29-20-11-9-19(10-12-20)28(35)36-3)25(38-18(2)32)27(34)30-21-13-15-23(16-14-21)39-22-7-5-4-6-8-22/h4-8,13-16,19-20,24-25H,9-12H2,1-3H3,(H,29,33)(H,30,34)/t19?,20?,24-,25-/m1/s1
InChIKeyOUFOVQBDWONHCB-LTBUFCQKSA-N
MW540.57 g/mol
LogP3.13
Rot. Bonds10

About methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate

methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 68785971) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate
PubChem CID68785971
Molecular FormulaC28H32N2O9
Molecular Weight540.57 g/mol
Exact Mass540.21
IUPAC Namemethyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C28H32N2O9/c1-17(31)37-24(26(33)29-20-11-9-19(10-12-20)28(35)36-3)25(38-18(2)32)27(34)30-21-13-15-23(16-14-21)39-22-7-5-4-6-8-22/h4-8,13-16,19-20,24-25H,9-12H2,1-3H3,(H,29,33)(H,30,34)/t19?,20?,24-,25-/m1/s1
InChIKeyOUFOVQBDWONHCB-LTBUFCQKSA-N
XLogP3.13
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate
CID 25003955
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
methyl 4-(2-phenylpropanoylamino)cyclohexane-1-carboxylate
CID 104917471
methyl 4-[(4-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylate
CID 115616953
N-cyclopropyl-2-(4-phenoxyphenoxy)propanamide
CID 4793506
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42967549
methyl 4-[[[(2R,3R)-2-acetyloxy-3-(1-hydroxyethoxy)-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate
CID 134422478
1-N-cyclopropyl-1-N'-(4-phenoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108970739
[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 7035495
[3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 4556529
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate (CID 68785971) is methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is OUFOVQBDWONHCB-LTBUFCQKSA-N. The full InChI is InChI=1S/C28H32N2O9/c1-17(31)37-24(26(33)29-20-11-9-19(10-12-20)28(35)36-3)25(38-18(2)32)27(34)30-21-13-15-23(16-14-21)39-22-7-5-4-6-8-22/h4-8,13-16,19-20,24-25H,9-12H2,1-3H3,(H,29,33)(H,30,34)/t19?,20?,24-,25-/m1/s1.
What are the key properties of methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 540.57 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 68785971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).