dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate

C13H17N3O7 — CID 45280813

IUPACdimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C13H17N3O7/c1-7-5-16(13(21)15-11(7)19)6-9(17)14-8(12(20)23-3)4-10(18)22-2/h5,8H,4,6H2,1-3H3,(H,14,17)(H,15,19,21)/t8-/m0/s1
InChIKeyZTFWALUYXCJUSF-QMMMGPOBSA-N
MW327.29 g/mol
LogP-1.93
Rot. Bonds6

About dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate

dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate (PubChem CID 45280813) has the molecular formula C13H17N3O7 and a molecular weight of 327.29 g/mol. Its IUPAC name is dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate
PubChem CID45280813
Molecular FormulaC13H17N3O7
Molecular Weight327.29 g/mol
Exact Mass327.11
IUPAC Namedimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)OC
InChIInChI=1S/C13H17N3O7/c1-7-5-16(13(21)15-11(7)19)6-9(17)14-8(12(20)23-3)4-10(18)22-2/h5,8H,4,6H2,1-3H3,(H,14,17)(H,15,19,21)/t8-/m0/s1
InChIKeyZTFWALUYXCJUSF-QMMMGPOBSA-N
XLogP-1.93
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate (CID 45280813) is dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate is COC(=O)C[C@H](NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate?
The InChIKey is ZTFWALUYXCJUSF-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N3O7/c1-7-5-16(13(21)15-11(7)19)6-9(17)14-8(12(20)23-3)4-10(18)22-2/h5,8H,4,6H2,1-3H3,(H,14,17)(H,15,19,21)/t8-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate?
dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate has a molecular weight of 327.29 g/mol, XLogP of -1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanedioate is sourced from PubChem (CID 45280813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).