methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate

C11H18N4O3 — CID 107876561

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)NC(C)C
InChIInChI=1S/C11H18N4O3/c1-7(2)14-11(17)15-9(10(16)18-3)4-8-5-12-6-13-8/h5-7,9H,4H2,1-3H3,(H,12,13)(H2,14,15,17)/t9-/m0/s1
InChIKeyJRGDBGUKNBAOSK-VIFPVBQESA-N
MW254.29 g/mol
LogP0.20
Rot. Bonds5

About methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate (PubChem CID 107876561) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
PubChem CID107876561
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)NC(C)C
InChIInChI=1S/C11H18N4O3/c1-7(2)14-11(17)15-9(10(16)18-3)4-8-5-12-6-13-8/h5-7,9H,4H2,1-3H3,(H,12,13)(H2,14,15,17)/t9-/m0/s1
InChIKeyJRGDBGUKNBAOSK-VIFPVBQESA-N
XLogP0.20
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
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methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
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methyl 3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate (CID 107876561) is methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)NC(C)C.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate?
The InChIKey is JRGDBGUKNBAOSK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(2)14-11(17)15-9(10(16)18-3)4-8-5-12-6-13-8/h5-7,9H,4H2,1-3H3,(H,12,13)(H2,14,15,17)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate has a molecular weight of 254.29 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate is sourced from PubChem (CID 107876561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).