3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

C12H21N3O2 — CID 66224172

IUPAC3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESCC(C)(C)CCOC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)4-5-17-11(16)10(13)6-9-7-14-8-15-9/h7-8,10H,4-6,13H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyJLHHSUYQGQNIAQ-JTQLQIEISA-N
MW239.32 g/mol
LogP1.26
Rot. Bonds5

About 3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 66224172) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID66224172
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESCC(C)(C)CCOC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C12H21N3O2/c1-12(2,3)4-5-17-11(16)10(13)6-9-7-14-8-15-9/h7-8,10H,4-6,13H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyJLHHSUYQGQNIAQ-JTQLQIEISA-N
XLogP1.26
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-trimethylsilylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57194966
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
2-propan-2-yloxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61278463
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
2-cyclopropylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 106202649
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
nitroso (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 87399631
chloro (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57466385
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of 3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate (CID 66224172) is 3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for 3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for 3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is CC(C)(C)CCOC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of 3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is JLHHSUYQGQNIAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)4-5-17-11(16)10(13)6-9-7-14-8-15-9/h7-8,10H,4-6,13H2,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate?
3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 239.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 66224172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).