methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate

C13H21N3O2 — CID 114276603

IUPACmethyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cnc(C(C)(C)C)nc1
InChIInChI=1S/C13H21N3O2/c1-9(11(17)18-5)14-6-10-7-15-12(16-8-10)13(2,3)4/h7-9,14H,6H2,1-5H3/t9-/m0/s1
InChIKeyDYFJYSQKRFICOI-VIFPVBQESA-N
MW251.33 g/mol
LogP1.43
Rot. Bonds4

About methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate

methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate (PubChem CID 114276603) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate
PubChem CID114276603
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cnc(C(C)(C)C)nc1
InChIInChI=1S/C13H21N3O2/c1-9(11(17)18-5)14-6-10-7-15-12(16-8-10)13(2,3)4/h7-9,14H,6H2,1-5H3/t9-/m0/s1
InChIKeyDYFJYSQKRFICOI-VIFPVBQESA-N
XLogP1.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-tert-butylpyrimidin-5-yl)methylamino]-2-methylpropanamide
CID 114276605
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
methyl 2-(pyrimidin-2-ylmethylamino)propanoate
CID 62699544
tert-butyl 2-[(6-methyl-3-pyridinyl)methylamino]propanoate
CID 64687344
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
2-[(6-methoxy-3-pyridinyl)methylamino]propanamide
CID 60711228
N-[(2-tert-butylpyrimidin-5-yl)methyl]ethanamine
CID 62755323
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
CID 63051404

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate (CID 114276603) is methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate is COC(=O)[C@H](C)NCc1cnc(C(C)(C)C)nc1.
What is the InChIKey of methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate?
The InChIKey is DYFJYSQKRFICOI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(11(17)18-5)14-6-10-7-15-12(16-8-10)13(2,3)4/h7-9,14H,6H2,1-5H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate?
methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate has a molecular weight of 251.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-tert-butylpyrimidin-5-yl)methylamino]propanoate is sourced from PubChem (CID 114276603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).