methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate

C15H24N4O6 — CID 10570237

IUPACmethyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(Cn1ccc(=O)[nH]c1=O)C(=O)NC(C)(C)C
InChIInChI=1S/C15H24N4O6/c1-15(2,3)18-12(22)9(16-10(8-20)13(23)25-4)7-19-6-5-11(21)17-14(19)24/h5-6,9-10,16,20H,7-8H2,1-4H3,(H,18,22)(H,17,21,24)/t9?,10-/m1/s1
InChIKeyWQSVGDNVZVMJLT-QVDQXJPCSA-N
MW356.38 g/mol
LogP-2.06
Rot. Bonds7

About methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate

methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate (PubChem CID 10570237) has the molecular formula C15H24N4O6 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate
PubChem CID10570237
Molecular FormulaC15H24N4O6
Molecular Weight356.38 g/mol
Exact Mass356.17
IUPAC Namemethyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(Cn1ccc(=O)[nH]c1=O)C(=O)NC(C)(C)C
InChIInChI=1S/C15H24N4O6/c1-15(2,3)18-12(22)9(16-10(8-20)13(23)25-4)7-19-6-5-11(21)17-14(19)24/h5-6,9-10,16,20H,7-8H2,1-4H3,(H,18,22)(H,17,21,24)/t9?,10-/m1/s1
InChIKeyWQSVGDNVZVMJLT-QVDQXJPCSA-N
XLogP-2.06
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate (CID 10570237) is methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)NC(Cn1ccc(=O)[nH]c1=O)C(=O)NC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate?
The InChIKey is WQSVGDNVZVMJLT-QVDQXJPCSA-N. The full InChI is InChI=1S/C15H24N4O6/c1-15(2,3)18-12(22)9(16-10(8-20)13(23)25-4)7-19-6-5-11(21)17-14(19)24/h5-6,9-10,16,20H,7-8H2,1-4H3,(H,18,22)(H,17,21,24)/t9?,10-/m1/s1.
What are the key properties of methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate?
methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate has a molecular weight of 356.38 g/mol, XLogP of -2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[1-(tert-butylamino)-3-(2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 10570237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).