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

C11H13NO4S — CID 9277939

IUPACmethyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C11H13NO4S/c1-16-11(15)9(7-13)12-10(14)5-4-8-3-2-6-17-8/h2-6,9,13H,7H2,1H3,(H,12,14)/b5-4+/t9-/m0/s1
InChIKeyRXBVPKKLOBEFSC-MOVJSRMASA-N
MW255.29 g/mol
LogP0.41
Rot. Bonds5

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

methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate (PubChem CID 9277939) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
PubChem CID9277939
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C11H13NO4S/c1-16-11(15)9(7-13)12-10(14)5-4-8-3-2-6-17-8/h2-6,9,13H,7H2,1H3,(H,12,14)/b5-4+/t9-/m0/s1
InChIKeyRXBVPKKLOBEFSC-MOVJSRMASA-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 ≤ 500255.29
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate (CID 9277939) is methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)/C=C/c1cccs1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
The InChIKey is RXBVPKKLOBEFSC-MOVJSRMASA-N. The full InChI is InChI=1S/C11H13NO4S/c1-16-11(15)9(7-13)12-10(14)5-4-8-3-2-6-17-8/h2-6,9,13H,7H2,1H3,(H,12,14)/b5-4+/t9-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate has a molecular weight of 255.29 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 (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 9277939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).