methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate

C12H15N3O5 — CID 103874664

IUPACmethyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1=COCCO1
InChIInChI=1S/C12H15N3O5/c1-18-12(17)9(4-8-5-13-7-14-8)15-11(16)10-6-19-2-3-20-10/h5-7,9H,2-4H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyQMJTYJWNIFMVAF-VIFPVBQESA-N
MW281.27 g/mol
LogP-0.50
Rot. Bonds5

About methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 103874664) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID103874664
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1=COCCO1
InChIInChI=1S/C12H15N3O5/c1-18-12(17)9(4-8-5-13-7-14-8)15-11(16)10-6-19-2-3-20-10/h5-7,9H,2-4H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyQMJTYJWNIFMVAF-VIFPVBQESA-N
XLogP-0.50
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate with MolForge

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Related Compounds

[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617
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 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668
[3-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,4-triazin-6-yl]-methylidyneazanium
CID 176831046
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 107876530
methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863391
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate (CID 103874664) is methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1=COCCO1.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is QMJTYJWNIFMVAF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O5/c1-18-12(17)9(4-8-5-13-7-14-8)15-11(16)10-6-19-2-3-20-10/h5-7,9H,2-4H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 281.27 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 103874664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).