methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate

C13H19N3O3 — CID 91341823

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)C=C(C)C
InChIInChI=1S/C13H19N3O3/c1-9(2)5-12(17)16(3)11(13(18)19-4)6-10-7-14-8-15-10/h5,7-8,11H,6H2,1-4H3,(H,14,15)/t11-/m0/s1
InChIKeyIUVAQIFMGLCZTE-NSHDSACASA-N
MW265.31 g/mol
LogP0.92
Rot. Bonds5

About methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate (PubChem CID 91341823) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate
PubChem CID91341823
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)C=C(C)C
InChIInChI=1S/C13H19N3O3/c1-9(2)5-12(17)16(3)11(13(18)19-4)6-10-7-14-8-15-10/h5,7-8,11H,6H2,1-4H3,(H,14,15)/t11-/m0/s1
InChIKeyIUVAQIFMGLCZTE-NSHDSACASA-N
XLogP0.92
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylpropyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(prop-2-enoyl)amino]propanoate
CID 90700771
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium
CID 7020800
methyl 2-(1H-imidazol-5-ylmethyl)-4-(methylamino)-4-oxobutanoate
CID 155139287
methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 53305748
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate
CID 131859289
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate (CID 91341823) is methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate is COC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)C=C(C)C.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate?
The InChIKey is IUVAQIFMGLCZTE-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(2)5-12(17)16(3)11(13(18)19-4)6-10-7-14-8-15-10/h5,7-8,11H,6H2,1-4H3,(H,14,15)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate has a molecular weight of 265.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 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-[methyl(3-methylbut-2-enoyl)amino]propanoate is sourced from PubChem (CID 91341823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).