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

C11H15N3O3 — CID 131859289

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC=C(C)C=O
InChIInChI=1S/C11H15N3O3/c1-8(6-15)4-13-10(11(16)17-2)3-9-5-12-7-14-9/h4-7,10,13H,3H2,1-2H3,(H,12,14)/t10-/m0/s1
InChIKeyOMQQZKPQLVVGPQ-JTQLQIEISA-N
MW237.26 g/mol
LogP0.19
Rot. Bonds6

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

methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate (PubChem CID 131859289) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate
PubChem CID131859289
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC=C(C)C=O
InChIInChI=1S/C11H15N3O3/c1-8(6-15)4-13-10(11(16)17-2)3-9-5-12-7-14-9/h4-7,10,13H,3H2,1-2H3,(H,12,14)/t10-/m0/s1
InChIKeyOMQQZKPQLVVGPQ-JTQLQIEISA-N
XLogP0.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 107876530
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519
methyl 3-(1H-imidazol-5-yl)-2-(pyrrolidin-1-ylamino)propanoate
CID 174462509
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate
CID 107876590
[2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
CID 176830999
methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 114011824

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate (CID 131859289) is methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC=C(C)C=O.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate?
The InChIKey is OMQQZKPQLVVGPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8(6-15)4-13-10(11(16)17-2)3-9-5-12-7-14-9/h4-7,10,13H,3H2,1-2H3,(H,12,14)/t10-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate has a molecular weight of 237.26 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate is sourced from PubChem (CID 131859289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).