ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate

C18H20N4O6S — CID 2213823

IUPACethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(O)c(NC(C)=O)c(=O)[nH]2)cc1
InChIInChI=1S/C18H20N4O6S/c1-4-28-17(27)11-5-7-12(8-6-11)20-14(24)9(2)29-18-21-15(25)13(16(26)22-18)19-10(3)23/h5-9H,4H2,1-3H3,(H,19,23)(H,20,24)(H2,21,22,25,26)/t9-/m1/s1
InChIKeyYVVHOSPYNDWZTM-SECBINFHSA-N
MW420.45 g/mol
LogP1.73
Rot. Bonds7

About ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate

ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate (PubChem CID 2213823) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
PubChem CID2213823
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Nameethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(O)c(NC(C)=O)c(=O)[nH]2)cc1
InChIInChI=1S/C18H20N4O6S/c1-4-28-17(27)11-5-7-12(8-6-11)20-14(24)9(2)29-18-21-15(25)13(16(26)22-18)19-10(3)23/h5-9H,4H2,1-3H3,(H,19,23)(H,20,24)(H2,21,22,25,26)/t9-/m1/s1
InChIKeyYVVHOSPYNDWZTM-SECBINFHSA-N
XLogP1.73
TPSA150.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 2959066
ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
CID 136687644
ethyl 4-[[(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 135829980
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136686179
ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate
CID 23886555
methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 4033364
ethyl 4-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687511
N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135410556
(2R)-N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135783764
N-(4-acetylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684566
(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888751
(2S)-N-(4-ethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135888752

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate (CID 2213823) is ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc(O)c(NC(C)=O)c(=O)[nH]2)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate?
The InChIKey is YVVHOSPYNDWZTM-SECBINFHSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-4-28-17(27)11-5-7-12(8-6-11)20-14(24)9(2)29-18-21-15(25)13(16(26)22-18)19-10(3)23/h5-9H,4H2,1-3H3,(H,19,23)(H,20,24)(H2,21,22,25,26)/t9-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate?
ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate has a molecular weight of 420.45 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate is sourced from PubChem (CID 2213823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).