methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate

C24H28N2O5 — CID 5459558

IUPACmethyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H28N2O5/c1-4-25-22(27)17(2)10-15-21(19-11-13-20(14-12-19)23(28)30-3)26-24(29)31-16-18-8-6-5-7-9-18/h5-15,17,21H,4,16H2,1-3H3,(H,25,27)(H,26,29)/b15-10+/t17-,21?/m1/s1
InChIKeyZJOBRWSWAPAQAF-ZSAJISLYSA-N
MW424.50 g/mol
LogP3.77
Rot. Bonds9

About methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate

methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (PubChem CID 5459558) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
PubChem CID5459558
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namemethyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H28N2O5/c1-4-25-22(27)17(2)10-15-21(19-11-13-20(14-12-19)23(28)30-3)26-24(29)31-16-18-8-6-5-7-9-18/h5-15,17,21H,4,16H2,1-3H3,(H,25,27)(H,26,29)/b15-10+/t17-,21?/m1/s1
InChIKeyZJOBRWSWAPAQAF-ZSAJISLYSA-N
XLogP3.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate with MolForge

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Related Compounds

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CID 91895822
(2S,3S)-3-{4-[4-(ethoxycarbonyl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895833

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (CID 5459558) is methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is CCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The InChIKey is ZJOBRWSWAPAQAF-ZSAJISLYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-4-25-22(27)17(2)10-15-21(19-11-13-20(14-12-19)23(28)30-3)26-24(29)31-16-18-8-6-5-7-9-18/h5-15,17,21H,4,16H2,1-3H3,(H,25,27)(H,26,29)/b15-10+/t17-,21?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate has a molecular weight of 424.50 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).