methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate

C11H13NO4S — CID 103957996

IUPACmethyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1cccs1
InChIInChI=1S/C11H13NO4S/c1-16-11(15)9(13)7-12-10(14)5-4-8-3-2-6-17-8/h2-6,9,13H,7H2,1H3,(H,12,14)/b5-4+
InChIKeyJOMBOWBKTJYQRI-SNAWJCMRSA-N
MW255.30 g/mol
LogP0.41
Rot. Bonds5

About methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate

methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate (PubChem CID 103957996) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
PubChem CID103957996
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Namemethyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1cccs1
InChIInChI=1S/C11H13NO4S/c1-16-11(15)9(13)7-12-10(14)5-4-8-3-2-6-17-8/h2-6,9,13H,7H2,1H3,(H,12,14)/b5-4+
InChIKeyJOMBOWBKTJYQRI-SNAWJCMRSA-N
XLogP0.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 77021858
methyl 3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 113358679
(E)-N-[(2R)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3-thiophen-2-ylprop-2-enamide
CID 100727589
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103879637
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082
methyl 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoate
CID 103958096
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652
(E)-N-[2-(2-methoxyethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 82994511
N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
CID 71960773
N-[2-hydroxy-2-(5-thiophen-2-ylthiophen-2-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 171136775
methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 2369783
(E)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 90534684

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate (CID 103957996) is methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate is COC(=O)C(O)CNC(=O)/C=C/c1cccs1.
What is the InChIKey of methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
The InChIKey is JOMBOWBKTJYQRI-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-16-11(15)9(13)7-12-10(14)5-4-8-3-2-6-17-8/h2-6,9,13H,7H2,1H3,(H,12,14)/b5-4+.
What are the key properties of methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate has a molecular weight of 255.30 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 103957996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).