methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate

C12H19N3O2 — CID 103246742

IUPACmethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNC(C)Cn1ccnc1
InChIInChI=1S/C12H19N3O2/c1-10(12(16)17-3)4-5-14-11(2)8-15-7-6-13-9-15/h4,6-7,9,11,14H,5,8H2,1-3H3/b10-4+
InChIKeyMZLZAQLUMPCGHW-ONNFQVAWSA-N
MW237.30 g/mol
LogP0.98
Rot. Bonds6

About methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate

methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate (PubChem CID 103246742) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate
PubChem CID103246742
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Namemethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNC(C)Cn1ccnc1
InChIInChI=1S/C12H19N3O2/c1-10(12(16)17-3)4-5-14-11(2)8-15-7-6-13-9-15/h4,6-7,9,11,14H,5,8H2,1-3H3/b10-4+
InChIKeyMZLZAQLUMPCGHW-ONNFQVAWSA-N
XLogP0.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-imidazol-1-ylpropan-2-ylamino)-N-propan-2-ylacetamide
CID 61482336
ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate
CID 80547469
methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate
CID 61479528
3-(1-imidazol-1-ylpropan-2-ylamino)-N-methylpropanamide
CID 62324788
ethyl 3-(1-imidazol-1-ylpropan-2-ylamino)propanoate
CID 61479265
methyl 2-ethyl-4-imidazol-1-ylbut-2-enoate
CID 77101269
N-ethyl-3-(1-imidazol-1-ylpropan-2-ylamino)propanamide
CID 62324787
methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
CID 103247233
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681
5-bromo-N-(1-imidazol-1-ylpropan-2-yl)pentanamide
CID 107908503
N-(1-imidazol-1-ylpropan-2-yl)-4-(propan-2-ylamino)butanamide
CID 54927698
methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate
CID 95574102

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate (CID 103246742) is methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNC(C)Cn1ccnc1.
What is the InChIKey of methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate?
The InChIKey is MZLZAQLUMPCGHW-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-10(12(16)17-3)4-5-14-11(2)8-15-7-6-13-9-15/h4,6-7,9,11,14H,5,8H2,1-3H3/b10-4+.
What are the key properties of methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate?
methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)-2-methylbut-2-enoate is sourced from PubChem (CID 103246742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).