methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate

C11H19N3O2 — CID 44597599

IUPACmethyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cnc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H19N3O2/c1-11(2,3)10-13-6-7(14-10)5-8(12)9(15)16-4/h6,8H,5,12H2,1-4H3,(H,13,14)/t8-/m0/s1
InChIKeyKGZKNFGGQFHDIM-QMMMGPOBSA-N
MW225.29 g/mol
LogP0.75
Rot. Bonds3

About methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate

methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate (PubChem CID 44597599) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate
PubChem CID44597599
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cnc(C(C)(C)C)[nH]1
InChIInChI=1S/C11H19N3O2/c1-11(2,3)10-13-6-7(14-10)5-8(12)9(15)16-4/h6,8H,5,12H2,1-4H3,(H,13,14)/t8-/m0/s1
InChIKeyKGZKNFGGQFHDIM-QMMMGPOBSA-N
XLogP0.75
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate (CID 44597599) is methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate is COC(=O)[C@@H](N)Cc1cnc(C(C)(C)C)[nH]1.
What is the InChIKey of methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate?
The InChIKey is KGZKNFGGQFHDIM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-11(2,3)10-13-6-7(14-10)5-8(12)9(15)16-4/h6,8H,5,12H2,1-4H3,(H,13,14)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate?
methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate has a molecular weight of 225.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2-tert-butyl-1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 44597599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).