tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate

C14H21N3O3 — CID 104626655

IUPACtert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)c1cncnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-9(2)11(13(19)20-14(3,4)5)17-12(18)10-6-15-8-16-7-10/h6-9,11H,1-5H3,(H,17,18)/t11-/m0/s1
InChIKeyRSKHMFDIFXXLME-NSHDSACASA-N
MW279.34 g/mol
LogP1.57
Rot. Bonds4

About tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate

tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate (PubChem CID 104626655) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate
PubChem CID104626655
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)c1cncnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-9(2)11(13(19)20-14(3,4)5)17-12(18)10-6-15-8-16-7-10/h6-9,11H,1-5H3,(H,17,18)/t11-/m0/s1
InChIKeyRSKHMFDIFXXLME-NSHDSACASA-N
XLogP1.57
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate (CID 104626655) is tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate is CC(C)[C@H](NC(=O)c1cncnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate?
The InChIKey is RSKHMFDIFXXLME-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)11(13(19)20-14(3,4)5)17-12(18)10-6-15-8-16-7-10/h6-9,11H,1-5H3,(H,17,18)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate?
tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate has a molecular weight of 279.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate is sourced from PubChem (CID 104626655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).