(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid

C21H27NO4S — CID 67147844

IUPAC(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid
SMILESCCCC(=O)N(C)Cc1cc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)cs1
InChIInChI=1S/C21H27NO4S/c1-4-6-20(23)22(3)13-18-12-17(14-27-18)16-9-7-15(8-10-16)11-19(21(24)25)26-5-2/h7-10,12,14,19H,4-6,11,13H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyYDZBPRAFOGLZHR-IBGZPJMESA-N
MW389.52 g/mol
LogP4.21
Rot. Bonds10

About (2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid (PubChem CID 67147844) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is (2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid
PubChem CID67147844
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid
SMILESCCCC(=O)N(C)Cc1cc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)cs1
InChIInChI=1S/C21H27NO4S/c1-4-6-20(23)22(3)13-18-12-17(14-27-18)16-9-7-15(8-10-16)11-19(21(24)25)26-5-2/h7-10,12,14,19H,4-6,11,13H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyYDZBPRAFOGLZHR-IBGZPJMESA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-(methylamino)propanoic acid
CID 67148011
2-(methylamino)-3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 67148343
3-[4-[5-[[methyl(octanoyl)amino]methyl]thiophen-3-yl]phenyl]propanoic acid
CID 11553138
(2S)-2-ethoxy-3-[4-[5-[[methyl(octanoyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
CID 67147787
methyl (2S)-2-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoate
CID 141111310
(2S)-2-ethoxy-3-[6-[3-[[heptanoyl(methyl)amino]methyl]phenyl]-3-pyridinyl]propanoic acid
CID 67147794
2-ethoxy-3-phenylpropanoic acid
CID 54403311
methyl 2-(2-benzoylanilino)-3-[4-[5-[[hexanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]propanoate
CID 67147917
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
[3-[4-[3-(2-butanoylhydrazinyl)-2-ethoxy-3-oxopropyl]phenyl]phenyl]methyl-methylcarbamic acid
CID 91406190

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid (CID 67147844) is (2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid is CCCC(=O)N(C)Cc1cc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)cs1.
What is the InChIKey of (2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is YDZBPRAFOGLZHR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-6-20(23)22(3)13-18-12-17(14-27-18)16-9-7-15(8-10-16)11-19(21(24)25)26-5-2/h7-10,12,14,19H,4-6,11,13H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 389.52 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-[[butanoyl(methyl)amino]methyl]thiophen-3-yl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 67147844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).