methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate

C13H13N3O6 — CID 138990872

IUPACmethyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate
SMILESCOC(=O)[C@H](Cn1ccc(=O)[nH]c1=O)NC(=O)c1ccco1
InChIInChI=1S/C13H13N3O6/c1-21-12(19)8(14-11(18)9-3-2-6-22-9)7-16-5-4-10(17)15-13(16)20/h2-6,8H,7H2,1H3,(H,14,18)(H,15,17,20)/t8-/m0/s1
InChIKeyIZSYSGHVJWWNBD-QMMMGPOBSA-N
MW307.26 g/mol
LogP-0.90
Rot. Bonds5

About methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate

methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate (PubChem CID 138990872) has the molecular formula C13H13N3O6 and a molecular weight of 307.26 g/mol. Its IUPAC name is methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate
PubChem CID138990872
Molecular FormulaC13H13N3O6
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Namemethyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate
SMILESCOC(=O)[C@H](Cn1ccc(=O)[nH]c1=O)NC(=O)c1ccco1
InChIInChI=1S/C13H13N3O6/c1-21-12(19)8(14-11(18)9-3-2-6-22-9)7-16-5-4-10(17)15-13(16)20/h2-6,8H,7H2,1H3,(H,14,18)(H,15,17,20)/t8-/m0/s1
InChIKeyIZSYSGHVJWWNBD-QMMMGPOBSA-N
XLogP-0.90
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate
CID 126615777
methyl 2-(furan-2-carbonylamino)-3-piperidin-1-ylpropanoate
CID 159951428
(2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid
CID 56774462
2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 162789611
N-[1-(benzylamino)-1-oxo-3-piperazin-1-ylpropan-2-yl]furan-2-carboxamide;methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate
CID 145259962
methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate
CID 10570237
(2R)-2-(furan-2-carbonylamino)butanoic acid
CID 858760
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
ethyl (2R)-3-(4-fluorophenyl)-2-(furan-2-carbonylamino)propanoate
CID 66813442
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-hydroxypropanoate
CID 7297618
N-(1-aminopentan-3-yl)furan-2-carboxamide
CID 62653791
methyl (2S)-2-(4-bromophenyl)-2-(furan-2-carbonylamino)acetate
CID 94814289

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate (CID 138990872) is methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate is COC(=O)[C@H](Cn1ccc(=O)[nH]c1=O)NC(=O)c1ccco1.
What is the InChIKey of methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate?
The InChIKey is IZSYSGHVJWWNBD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13N3O6/c1-21-12(19)8(14-11(18)9-3-2-6-22-9)7-16-5-4-10(17)15-13(16)20/h2-6,8H,7H2,1H3,(H,14,18)(H,15,17,20)/t8-/m0/s1.
What are the key properties of methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate?
methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate has a molecular weight of 307.26 g/mol, XLogP of -0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 138990872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).