methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate

C10H15N3O4S — CID 107876590

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate
SMILESC=CCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C10H15N3O4S/c1-3-4-18(15,16)13-9(10(14)17-2)5-8-6-11-7-12-8/h3,6-7,9,13H,1,4-5H2,2H3,(H,11,12)/t9-/m0/s1
InChIKeySEJSPNINRQXACX-VIFPVBQESA-N
MW273.31 g/mol
LogP-0.40
Rot. Bonds7

About methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate (PubChem CID 107876590) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate
PubChem CID107876590
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate
SMILESC=CCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
InChIInChI=1S/C10H15N3O4S/c1-3-4-18(15,16)13-9(10(14)17-2)5-8-6-11-7-12-8/h3,6-7,9,13H,1,4-5H2,2H3,(H,11,12)/t9-/m0/s1
InChIKeySEJSPNINRQXACX-VIFPVBQESA-N
XLogP-0.40
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(1H-imidazol-5-yl)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
CID 107876630
methyl (2S)-2-(cyanomethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 114011823
methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 114011824
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519
methyl (2S)-2-(diethylsulfamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876610
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
3-(1H-imidazol-5-yl)-2-(2-methoxyethylsulfonylamino)propanoic acid
CID 55010076
(2R)-2-(ethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 30053681
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126
methyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 107876530
methyl (2S)-3-(1H-imidazol-5-yl)-2-(propan-2-ylcarbamoylamino)propanoate
CID 107876561

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate (CID 107876590) is methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate is C=CCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate?
The InChIKey is SEJSPNINRQXACX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-3-4-18(15,16)13-9(10(14)17-2)5-8-6-11-7-12-8/h3,6-7,9,13H,1,4-5H2,2H3,(H,11,12)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enylsulfonylamino)propanoate has a molecular weight of 273.31 g/mol, XLogP of -0.40, 7 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-(prop-2-enylsulfonylamino)propanoate is sourced from PubChem (CID 107876590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).