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

C11H15N3O3 — CID 107876530

IUPACmethyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC/C=C/C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C11H15N3O3/c1-3-4-10(15)14-9(11(16)17-2)5-8-6-12-7-13-8/h3-4,6-7,9H,5H2,1-2H3,(H,12,13)(H,14,15)/b4-3+/t9-/m0/s1
InChIKeyDKKHCIXGDGWKBO-NWALNABHSA-N
MW237.26 g/mol
LogP0.19
Rot. Bonds5

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

methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 107876530) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID107876530
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Namemethyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESC/C=C/C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C11H15N3O3/c1-3-4-10(15)14-9(11(16)17-2)5-8-6-12-7-13-8/h3-4,6-7,9H,5H2,1-2H3,(H,12,13)(H,14,15)/b4-3+/t9-/m0/s1
InChIKeyDKKHCIXGDGWKBO-NWALNABHSA-N
XLogP0.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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 ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
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
(2R)-2-(hexa-2,4-dienoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 104894210
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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate
CID 131859289
methyl (2S)-2-[[2-[ethyl(methyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 142231680
methyl (2S)-2-(hept-6-ynoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 103910192

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 107876530) is methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate is C/C=C/C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is DKKHCIXGDGWKBO-NWALNABHSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-3-4-10(15)14-9(11(16)17-2)5-8-6-12-7-13-8/h3-4,6-7,9H,5H2,1-2H3,(H,12,13)(H,14,15)/b4-3+/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 237.26 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 107876530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).