2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid

C12H22N4O2 — CID 70948677

IUPAC2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid
SMILESCC(C)(N)C(C)(C)n1cnc(CC(N)C(=O)O)c1
InChIInChI=1S/C12H22N4O2/c1-11(2,14)12(3,4)16-6-8(15-7-16)5-9(13)10(17)18/h6-7,9H,5,13-14H2,1-4H3,(H,17,18)
InChIKeyNFRSWAUPVQULFE-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.31
Rot. Bonds5

About 2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid

2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid (PubChem CID 70948677) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid
PubChem CID70948677
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid
SMILESCC(C)(N)C(C)(C)n1cnc(CC(N)C(=O)O)c1
InChIInChI=1S/C12H22N4O2/c1-11(2,14)12(3,4)16-6-8(15-7-16)5-9(13)10(17)18/h6-7,9H,5,13-14H2,1-4H3,(H,17,18)
InChIKeyNFRSWAUPVQULFE-UHFFFAOYSA-N
XLogP0.31
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
(2R)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid
CID 92852983
(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid
CID 71309270
(2S)-2-amino-3-(1-ethenylimidazol-4-yl)propanoic acid
CID 57166193
2-amino-3-[1-(3-methylbutyl)imidazol-4-yl]propanoic acid
CID 22352289
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid
CID 57301212
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
(2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid
CID 67901520
(2S,5S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-(1-tritylimidazol-4-yl)hexanoic acid
CID 168719814
(2S)-2-amino-5-[4-[(2S)-2-amino-2-carboxyethyl]imidazol-1-yl]-5-(diaminomethylideneamino)pentanoic acid
CID 175044198
2-amino-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
CID 64772542

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid (CID 70948677) is 2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid is CC(C)(N)C(C)(C)n1cnc(CC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid?
The InChIKey is NFRSWAUPVQULFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-11(2,14)12(3,4)16-6-8(15-7-16)5-9(13)10(17)18/h6-7,9H,5,13-14H2,1-4H3,(H,17,18).
What are the key properties of 2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid?
2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(3-amino-2,3-dimethylbutan-2-yl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 70948677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).