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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Related Compounds

tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086
tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate
CID 80707433
tert-butyl (2R)-2-[(5-chloropyrazine-2-carbonyl)amino]-3-methylbutanoate
CID 107258038
tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 80702490
tert-butyl (2R)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoate
CID 80997627
tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate
CID 80707602
N-[(2R)-1-aminopropan-2-yl]pyrimidine-5-carboxamide
CID 102922368
tert-butyl (2S)-3-methyl-2-[[10-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]butanoate
CID 10438310
(2R)-2-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921462
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
N-(1-hydroxy-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922170
tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474

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).