(Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid

C14H21NO2S — CID 103244682

IUPAC(Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid
SMILESCC/C(=C/CNC(c1cccs1)C(C)C)C(=O)O
InChIInChI=1S/C14H21NO2S/c1-4-11(14(16)17)7-8-15-13(10(2)3)12-6-5-9-18-12/h5-7,9-10,13,15H,4,8H2,1-3H3,(H,16,17)/b11-7-
InChIKeyWJMDZNNXWHKODL-XFFZJAGNSA-N
MW267.39 g/mol
LogP3.46
Rot. Bonds7

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

(Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid (PubChem CID 103244682) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid
PubChem CID103244682
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid
SMILESCC/C(=C/CNC(c1cccs1)C(C)C)C(=O)O
InChIInChI=1S/C14H21NO2S/c1-4-11(14(16)17)7-8-15-13(10(2)3)12-6-5-9-18-12/h5-7,9-10,13,15H,4,8H2,1-3H3,(H,16,17)/b11-7-
InChIKeyWJMDZNNXWHKODL-XFFZJAGNSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.46
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-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid
CID 103257800
(Z)-2-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]but-2-enoic acid
CID 103230160
methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
CID 103244670
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
2-amino-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
CID 43709179
(2S)-2-amino-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
CID 79024579
2-amino-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanamide
CID 103244688
(Z)-2-ethyl-4-[1-(1,3-thiazol-2-yl)propylamino]but-2-enoic acid
CID 103253927
2-(aminomethyl)-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
CID 65225067
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
1,1-diethyl-3-(2-methyl-1-thiophen-2-ylpropyl)urea
CID 115575874
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid (CID 103244682) is (Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid is CC/C(=C/CNC(c1cccs1)C(C)C)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid?
The InChIKey is WJMDZNNXWHKODL-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-11(14(16)17)7-8-15-13(10(2)3)12-6-5-9-18-12/h5-7,9-10,13,15H,4,8H2,1-3H3,(H,16,17)/b11-7-.
What are the key properties of (Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid?
(Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]but-2-enoic acid is sourced from PubChem (CID 103244682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).