(E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid

C12H15NO4S — CID 102508859

IUPAC(E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid
SMILESCCOC(=O)/C(=C/c1ccsc1)C[C@@H](N)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-2-17-12(16)9(6-10(13)11(14)15)5-8-3-4-18-7-8/h3-5,7,10H,2,6,13H2,1H3,(H,14,15)/b9-5+/t10-/m1/s1
InChIKeyNZKOUCXHMWISGM-NAZIUFLLSA-N
MW269.32 g/mol
LogP1.50
Rot. Bonds6

About (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid

(E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid (PubChem CID 102508859) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid
PubChem CID102508859
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid
SMILESCCOC(=O)/C(=C/c1ccsc1)C[C@@H](N)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-2-17-12(16)9(6-10(13)11(14)15)5-8-3-4-18-7-8/h3-5,7,10H,2,6,13H2,1H3,(H,14,15)/b9-5+/t10-/m1/s1
InChIKeyNZKOUCXHMWISGM-NAZIUFLLSA-N
XLogP1.50
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate
CID 53411531
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate
CID 29059787
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
[(E)-2-carboxy-3-thiophen-3-ylprop-2-enyl]azanium
CID 140689521
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
ethyl 2-thiophen-3-ylprop-2-enoate
CID 89199275
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid?
The IUPAC name of (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid (CID 102508859) is (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid.
What is the SMILES notation for (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid?
The canonical SMILES for (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid is CCOC(=O)/C(=C/c1ccsc1)C[C@@H](N)C(=O)O.
What is the InChIKey of (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid?
The InChIKey is NZKOUCXHMWISGM-NAZIUFLLSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-17-12(16)9(6-10(13)11(14)15)5-8-3-4-18-7-8/h3-5,7,10H,2,6,13H2,1H3,(H,14,15)/b9-5+/t10-/m1/s1.
What are the key properties of (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid?
(E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid is sourced from PubChem (CID 102508859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).