(Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid

C12H17NO2S — CID 103257800

IUPAC(Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid
SMILESCC/C(=C/CN[C@@H](C)c1cccs1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-3-10(12(14)15)6-7-13-9(2)11-5-4-8-16-11/h4-6,8-9,13H,3,7H2,1-2H3,(H,14,15)/b10-6-/t9-/m0/s1
InChIKeyVUEDHQNPBRGKIJ-LKJZUNMESA-N
MW239.34 g/mol
LogP2.82
Rot. Bonds6

About (Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid

(Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid (PubChem CID 103257800) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid
PubChem CID103257800
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid
SMILESCC/C(=C/CN[C@@H](C)c1cccs1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-3-10(12(14)15)6-7-13-9(2)11-5-4-8-16-11/h4-6,8-9,13H,3,7H2,1-2H3,(H,14,15)/b10-6-/t9-/m0/s1
InChIKeyVUEDHQNPBRGKIJ-LKJZUNMESA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103244682
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid
CID 103257806
(Z)-2-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]but-2-enoic acid
CID 103230160
(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid
CID 103238692
2-amino-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 64583236
(E)-3-phenyl-N-[(1R)-1-thiophen-2-ylethyl]prop-2-en-1-amine
CID 81408581
methyl 4-(1-thiophen-2-ylethylamino)butanoate
CID 43534511
(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid
CID 103253927
methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
CID 103238683
(2R)-1-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 93082161
2-(1-thiophen-2-ylethylamino)ethanol
CID 43151185

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid (CID 103257800) is (Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid is CC/C(=C/CN[C@@H](C)c1cccs1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid?
The InChIKey is VUEDHQNPBRGKIJ-LKJZUNMESA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-10(12(14)15)6-7-13-9(2)11-5-4-8-16-11/h4-6,8-9,13H,3,7H2,1-2H3,(H,14,15)/b10-6-/t9-/m0/s1.
What are the key properties of (Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid?
(Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid is sourced from PubChem (CID 103257800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).