(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid

C13H15NO5S — CID 107820470

IUPAC(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)/C=C/c1cccs1)C(=O)O
InChIInChI=1S/C13H15NO5S/c1-19-12(16)7-5-10(13(17)18)14-11(15)6-4-9-3-2-8-20-9/h2-4,6,8,10H,5,7H2,1H3,(H,14,15)(H,17,18)/b6-4+/t10-/m0/s1
InChIKeyROQDEXZVBIFCNZ-RWCYGVJQSA-N
MW297.33 g/mol
LogP1.28
Rot. Bonds7

About (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid

(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid (PubChem CID 107820470) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
PubChem CID107820470
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)/C=C/c1cccs1)C(=O)O
InChIInChI=1S/C13H15NO5S/c1-19-12(16)7-5-10(13(17)18)14-11(15)6-4-9-3-2-8-20-9/h2-4,6,8,10H,5,7H2,1H3,(H,14,15)(H,17,18)/b6-4+/t10-/m0/s1
InChIKeyROQDEXZVBIFCNZ-RWCYGVJQSA-N
XLogP1.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid
CID 93031840
methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 2369783
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
(2R)-5-methoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107820540
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786809
(E)-N-pent-4-yn-2-yl-3-thiophen-2-ylprop-2-enamide
CID 115661838
(2S)-2-[[(2E)-hexa-2,4-dienoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 114004624
(2S)-5-methoxy-5-oxo-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]pentanoic acid
CID 107820283
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid (CID 107820470) is (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid is COC(=O)CC[C@H](NC(=O)/C=C/c1cccs1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid?
The InChIKey is ROQDEXZVBIFCNZ-RWCYGVJQSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-19-12(16)7-5-10(13(17)18)14-11(15)6-4-9-3-2-8-20-9/h2-4,6,8,10H,5,7H2,1H3,(H,14,15)(H,17,18)/b6-4+/t10-/m0/s1.
What are the key properties of (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid?
(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 107820470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).