methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate

C13H21N3O4 — CID 59096124

IUPACmethyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)cn1)NC(=O)COC(C)C
InChIInChI=1S/C13H21N3O4/c1-9(2)20-7-12(17)15-11(13(18)19-4)5-10-6-16(3)8-14-10/h6,8-9,11H,5,7H2,1-4H3,(H,15,17)/t11-/m0/s1
InChIKeyVKEHUIKPKXZZTF-NSHDSACASA-N
MW283.33 g/mol
LogP0.05
Rot. Bonds7

About methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate

methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate (PubChem CID 59096124) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate
PubChem CID59096124
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Namemethyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)cn1)NC(=O)COC(C)C
InChIInChI=1S/C13H21N3O4/c1-9(2)20-7-12(17)15-11(13(18)19-4)5-10-6-16(3)8-14-10/h6,8-9,11H,5,7H2,1-4H3,(H,15,17)/t11-/m0/s1
InChIKeyVKEHUIKPKXZZTF-NSHDSACASA-N
XLogP0.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate with MolForge

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Related Compounds

methyl 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate
CID 118491570
ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate
CID 123403856
(2S)-2-[[(3R)-3-amino-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
CID 154090472
methyl (1-methylimidazol-4-yl)methyl carbonate
CID 89314000
methyl (2S)-2-amino-4-(1-methylimidazol-4-yl)butanoate
CID 124706134
methyl (2S)-3-(1-propan-2-ylimidazol-4-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 25148715
(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid
CID 126739603
2-amino-N-[(2S)-1-(1-methylimidazol-4-yl)-3-oxopropan-2-yl]acetamide
CID 54437218
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
(2R)-3-(1-methylimidazol-4-yl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 166310406
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[(2S)-3-(1-methylimidazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 88974661
methyl 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-3-(1-methylimidazol-4-yl)propanoate
CID 87278147

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate (CID 59096124) is methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate is COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)COC(C)C.
What is the InChIKey of methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate?
The InChIKey is VKEHUIKPKXZZTF-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O4/c1-9(2)20-7-12(17)15-11(13(18)19-4)5-10-6-16(3)8-14-10/h6,8-9,11H,5,7H2,1-4H3,(H,15,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate?
methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate has a molecular weight of 283.33 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1-methylimidazol-4-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoate is sourced from PubChem (CID 59096124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).