tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate

C12H18N4O3 — CID 18634377

IUPACtert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate
SMILESC[C@H](N)C(=O)N(C(=O)OC(C)(C)C)c1ccncn1
InChIInChI=1S/C12H18N4O3/c1-8(13)10(17)16(9-5-6-14-7-15-9)11(18)19-12(2,3)4/h5-8H,13H2,1-4H3/t8-/m0/s1
InChIKeySXWNJJRGSXTMLW-QMMMGPOBSA-N
MW266.30 g/mol
LogP1.09
Rot. Bonds2

About tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate

tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate (PubChem CID 18634377) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate
PubChem CID18634377
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nametert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate
SMILESC[C@H](N)C(=O)N(C(=O)OC(C)(C)C)c1ccncn1
InChIInChI=1S/C12H18N4O3/c1-8(13)10(17)16(9-5-6-14-7-15-9)11(18)19-12(2,3)4/h5-8H,13H2,1-4H3/t8-/m0/s1
InChIKeySXWNJJRGSXTMLW-QMMMGPOBSA-N
XLogP1.09
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate (CID 18634377) is tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate is C[C@H](N)C(=O)N(C(=O)OC(C)(C)C)c1ccncn1.
What is the InChIKey of tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate?
The InChIKey is SXWNJJRGSXTMLW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8(13)10(17)16(9-5-6-14-7-15-9)11(18)19-12(2,3)4/h5-8H,13H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate?
tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate has a molecular weight of 266.30 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate is sourced from PubChem (CID 18634377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).