[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium

C8H14N3O2+ — CID 7020800

IUPAC[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium
SMILESC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C8H13N3O2/c1-9-7(8(12)13-2)3-6-4-10-5-11-6/h4-5,7,9H,3H2,1-2H3,(H,10,11)/p+1/t7-/m0/s1
InChIKeyBHLAPZWOGGWVRR-ZETCQYMHSA-O
MW184.22 g/mol
LogP-1.31
Rot. Bonds4

About [(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium

[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium (PubChem CID 7020800) has the molecular formula C8H14N3O2+ and a molecular weight of 184.22 g/mol. Its IUPAC name is [(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium
PubChem CID7020800
Molecular FormulaC8H14N3O2+
Molecular Weight184.22 g/mol
Exact Mass184.11
IUPAC Name[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium
SMILESC[NH2+][C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C8H13N3O2/c1-9-7(8(12)13-2)3-6-4-10-5-11-6/h4-5,7,9H,3H2,1-2H3,(H,10,11)/p+1/t7-/m0/s1
InChIKeyBHLAPZWOGGWVRR-ZETCQYMHSA-O
XLogP-1.31
TPSA71.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
CID 155139287
methyl 3-(1H-imidazol-5-yl)-2-isocyanatopropanoate
CID 174342362
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl (2S)-2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62763548
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium (CID 7020800) is [(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium is C[NH2+][C@@H](Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of [(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium?
The InChIKey is BHLAPZWOGGWVRR-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H13N3O2/c1-9-7(8(12)13-2)3-6-4-10-5-11-6/h4-5,7,9H,3H2,1-2H3,(H,10,11)/p+1/t7-/m0/s1.
What are the key properties of [(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium?
[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium has a molecular weight of 184.22 g/mol, XLogP of -1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 7020800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).