[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C19H29FN4O7 — CID 162661640

IUPAC[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C19H29FN4O7/c1-8(2)14(21)17(26)29-7-12-11(31-18(27)15(22)9(3)4)5-13(30-12)24-6-10(20)16(25)23-19(24)28/h6,8-9,11-15H,5,7,21-22H2,1-4H3,(H,23,25,28)/t11-,12+,13+,14-,15-/m0/s1
InChIKeyZTGWQLGMMSPCRG-QRTUWBSPSA-N
MW444.46 g/mol
LogP-0.62
Rot. Bonds8

About [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 162661640) has the molecular formula C19H29FN4O7 and a molecular weight of 444.46 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID162661640
Molecular FormulaC19H29FN4O7
Molecular Weight444.46 g/mol
Exact Mass444.20
IUPAC Name[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C19H29FN4O7/c1-8(2)14(21)17(26)29-7-12-11(31-18(27)15(22)9(3)4)5-13(30-12)24-6-10(20)16(25)23-19(24)28/h6,8-9,11-15H,5,7,21-22H2,1-4H3,(H,23,25,28)/t11-,12+,13+,14-,15-/m0/s1
InChIKeyZTGWQLGMMSPCRG-QRTUWBSPSA-N
XLogP-0.62
TPSA168.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 70544725
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[(2R,3S,5R)-2-[(4-chlorobenzenecarbothioyl)oxymethyl]-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 139680431
[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789
[(2R,3S,5R)-3-[(5-chlorothiophen-2-yl)methoxy]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2R)-2-aminopropanoate;hydrochloride
CID 18643718
4-[[(2S,5S)-3-(3-carboxy-3-methylpentanoyl)oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 57021309
[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 22821026
[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 10113181
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 162661640) is [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is ZTGWQLGMMSPCRG-QRTUWBSPSA-N. The full InChI is InChI=1S/C19H29FN4O7/c1-8(2)14(21)17(26)29-7-12-11(31-18(27)15(22)9(3)4)5-13(30-12)24-6-10(20)16(25)23-19(24)28/h6,8-9,11-15H,5,7,21-22H2,1-4H3,(H,23,25,28)/t11-,12+,13+,14-,15-/m0/s1.
What are the key properties of [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 444.46 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 162661640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).