bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate

C26H26N2O8 — CID 51872840

IUPACbis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate
SMILESCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/C(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C26H26N2O8/c1-15(25(33)19-5-9-21(10-6-19)27-17(3)29)35-23(31)13-14-24(32)36-16(2)26(34)20-7-11-22(12-8-20)28-18(4)30/h5-16H,1-4H3,(H,27,29)(H,28,30)/b14-13+/t15-,16-/m1/s1
InChIKeyPRRHELXETDHPNO-GHAJFHELSA-N
MW494.50 g/mol
LogP3.09
Rot. Bonds10

About bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate

bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate (PubChem CID 51872840) has the molecular formula C26H26N2O8 and a molecular weight of 494.50 g/mol. Its IUPAC name is bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate
PubChem CID51872840
Molecular FormulaC26H26N2O8
Molecular Weight494.50 g/mol
Exact Mass494.17
IUPAC Namebis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate
SMILESCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/C(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C26H26N2O8/c1-15(25(33)19-5-9-21(10-6-19)27-17(3)29)35-23(31)13-14-24(32)36-16(2)26(34)20-7-11-22(12-8-20)28-18(4)30/h5-16H,1-4H3,(H,27,29)(H,28,30)/b14-13+/t15-,16-/m1/s1
InChIKeyPRRHELXETDHPNO-GHAJFHELSA-N
XLogP3.09
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
N-[4-(2-aminopropanoyl)phenyl]acetamide
CID 70449840
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
CID 3277277
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41235805
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386122
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55366692
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
CID 24652408

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate?
The IUPAC name of bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate (CID 51872840) is bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate is CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/C(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate?
The InChIKey is PRRHELXETDHPNO-GHAJFHELSA-N. The full InChI is InChI=1S/C26H26N2O8/c1-15(25(33)19-5-9-21(10-6-19)27-17(3)29)35-23(31)13-14-24(32)36-16(2)26(34)20-7-11-22(12-8-20)28-18(4)30/h5-16H,1-4H3,(H,27,29)(H,28,30)/b14-13+/t15-,16-/m1/s1.
What are the key properties of bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate?
bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate has a molecular weight of 494.50 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 51872840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).