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

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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).