methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate

C17H18N4O5S — CID 135701275

IUPACmethyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nc(NC(C)=O)c(NC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H18N4O5S/c1-9(16(25)26-3)27-17-20-13(18-10(2)22)12(15(24)21-17)19-14(23)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,19,23)(H2,18,20,21,22,24)/t9-/m0/s1
InChIKeyWRZPZCKTQIZXLT-VIFPVBQESA-N
MW390.42 g/mol
LogP1.63
Rot. Bonds6

About methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate

methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 135701275) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID135701275
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Namemethyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nc(NC(C)=O)c(NC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H18N4O5S/c1-9(16(25)26-3)27-17-20-13(18-10(2)22)12(15(24)21-17)19-14(23)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,19,23)(H2,18,20,21,22,24)/t9-/m0/s1
InChIKeyWRZPZCKTQIZXLT-VIFPVBQESA-N
XLogP1.63
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (CID 135701275) is methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nc(NC(C)=O)c(NC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is WRZPZCKTQIZXLT-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-9(16(25)26-3)27-17-20-13(18-10(2)22)12(15(24)21-17)19-14(23)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,19,23)(H2,18,20,21,22,24)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 390.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-acetamido-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 135701275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).