ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H27N3O6 — CID 7132788

IUPACethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C[C@H](NC(C)=O)c2ccccc2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C21H27N3O6/c1-4-15-19(20(27)29-5-2)17(24-21(28)23-15)12-30-18(26)11-16(22-13(3)25)14-9-7-6-8-10-14/h6-10,15-16H,4-5,11-12H2,1-3H3,(H,22,25)(H2,23,24,28)/t15-,16+/m1/s1
InChIKeyHUGWVKSSXUGAPR-CVEARBPZSA-N
MW417.46 g/mol
LogP1.71
Rot. Bonds9

About ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7132788) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7132788
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nameethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C[C@H](NC(C)=O)c2ccccc2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C21H27N3O6/c1-4-15-19(20(27)29-5-2)17(24-21(28)23-15)12-30-18(26)11-16(22-13(3)25)14-9-7-6-8-10-14/h6-10,15-16H,4-5,11-12H2,1-3H3,(H,22,25)(H2,23,24,28)/t15-,16+/m1/s1
InChIKeyHUGWVKSSXUGAPR-CVEARBPZSA-N
XLogP1.71
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7132788) is ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C[C@H](NC(C)=O)c2ccccc2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HUGWVKSSXUGAPR-CVEARBPZSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-4-15-19(20(27)29-5-2)17(24-21(28)23-15)12-30-18(26)11-16(22-13(3)25)14-9-7-6-8-10-14/h6-10,15-16H,4-5,11-12H2,1-3H3,(H,22,25)(H2,23,24,28)/t15-,16+/m1/s1.
What are the key properties of ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7132788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).