2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid

C28H45ClN8O8 — CID 162076488

IUPAC2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid
SMILESCC(C)N(C(=O)OC(C)(C)C)c1nccc(Cl)n1.CC(C)N(C(=O)OC(C)(C)C)c1nccc(NCC(=O)O)n1.NCC(=O)O
InChIInChI=1S/C14H22N4O4.C12H18ClN3O2.C2H5NO2/c1-9(2)18(13(21)22-14(3,4)5)12-15-7-6-10(17-12)16-8-11(19)20;1-8(2)16(11(17)18-12(3,4)5)10-14-7-6-9(13)15-10;3-1-2(4)5/h6-7,9H,8H2,1-5H3,(H,19,20)(H,15,16,17);6-8H,1-5H3;1,3H2,(H,4,5)
InChIKeyZBTRJXCPOQJAGO-UHFFFAOYSA-N
MW657.17 g/mol
LogP4.43
Rot. Bonds8

About 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid

2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid (PubChem CID 162076488) has the molecular formula C28H45ClN8O8 and a molecular weight of 657.17 g/mol. Its IUPAC name is 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid
PubChem CID162076488
Molecular FormulaC28H45ClN8O8
Molecular Weight657.17 g/mol
Exact Mass656.30
IUPAC Name2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid
SMILESCC(C)N(C(=O)OC(C)(C)C)c1nccc(Cl)n1.CC(C)N(C(=O)OC(C)(C)C)c1nccc(NCC(=O)O)n1.NCC(=O)O
InChIInChI=1S/C14H22N4O4.C12H18ClN3O2.C2H5NO2/c1-9(2)18(13(21)22-14(3,4)5)12-15-7-6-10(17-12)16-8-11(19)20;1-8(2)16(11(17)18-12(3,4)5)10-14-7-6-9(13)15-10;3-1-2(4)5/h6-7,9H,8H2,1-5H3,(H,19,20)(H,15,16,17);6-8H,1-5H3;1,3H2,(H,4,5)
InChIKeyZBTRJXCPOQJAGO-UHFFFAOYSA-N
XLogP4.43
TPSA223.29 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid?
The IUPAC name of 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid (CID 162076488) is 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid is CC(C)N(C(=O)OC(C)(C)C)c1nccc(Cl)n1.CC(C)N(C(=O)OC(C)(C)C)c1nccc(NCC(=O)O)n1.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid?
The InChIKey is ZBTRJXCPOQJAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4.C12H18ClN3O2.C2H5NO2/c1-9(2)18(13(21)22-14(3,4)5)12-15-7-6-10(17-12)16-8-11(19)20;1-8(2)16(11(17)18-12(3,4)5)10-14-7-6-9(13)15-10;3-1-2(4)5/h6-7,9H,8H2,1-5H3,(H,19,20)(H,15,16,17);6-8H,1-5H3;1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid?
2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid has a molecular weight of 657.17 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;tert-butyl N-(4-chloropyrimidin-2-yl)-N-propan-2-ylcarbamate;2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]pyrimidin-4-yl]amino]acetic acid is sourced from PubChem (CID 162076488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).