methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate

C12H15NO5 — CID 113355780

IUPACmethyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C12H15NO5/c1-8-3-4-9(18-8)5-6-11(15)13-10(7-14)12(16)17-2/h3-6,10,14H,7H2,1-2H3,(H,13,15)/b6-5+/t10-/m0/s1
InChIKeyMOFSZJHUZNTWQC-PORFMDCZSA-N
MW253.25 g/mol
LogP0.25
Rot. Bonds5

About methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate (PubChem CID 113355780) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
PubChem CID113355780
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C12H15NO5/c1-8-3-4-9(18-8)5-6-11(15)13-10(7-14)12(16)17-2/h3-6,10,14H,7H2,1-2H3,(H,13,15)/b6-5+/t10-/m0/s1
InChIKeyMOFSZJHUZNTWQC-PORFMDCZSA-N
XLogP0.25
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9278098
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 103940956
N-(2,3-dihydroxypropyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 77114203
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
N-heptan-2-yl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5059755
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
(E)-3-(5-methylfuran-2-yl)-N-[3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6074056
methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085116
3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide
CID 72690283

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate (CID 113355780) is methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)/C=C/c1ccc(C)o1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is MOFSZJHUZNTWQC-PORFMDCZSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8-3-4-9(18-8)5-6-11(15)13-10(7-14)12(16)17-2/h3-6,10,14H,7H2,1-2H3,(H,13,15)/b6-5+/t10-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 253.25 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 113355780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).