(2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid

C17H19NO4S — CID 683129

IUPAC(2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid
SMILESCCOc1ccc(C(=O)C[C@@H](NCc2cccs2)C(=O)O)cc1
InChIInChI=1S/C17H19NO4S/c1-2-22-13-7-5-12(6-8-13)16(19)10-15(17(20)21)18-11-14-4-3-9-23-14/h3-9,15,18H,2,10-11H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyGRORFTPGAGTHHN-OAHLLOKOSA-N
MW333.41 g/mol
LogP2.96
Rot. Bonds9

About (2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid

(2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid (PubChem CID 683129) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid
PubChem CID683129
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid
SMILESCCOc1ccc(C(=O)C[C@@H](NCc2cccs2)C(=O)O)cc1
InChIInChI=1S/C17H19NO4S/c1-2-22-13-7-5-12(6-8-13)16(19)10-15(17(20)21)18-11-14-4-3-9-23-14/h3-9,15,18H,2,10-11H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyGRORFTPGAGTHHN-OAHLLOKOSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 4684660
2-(4-ethoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 17172905
4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid
CID 106675991
4-propoxy-N-(thiophen-2-ylmethyl)benzamide
CID 4938538
(2S)-2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 10633991
2-(thiophen-2-ylmethylamino)pentanedioic acid
CID 4120536
3-phenyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 20720633
2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001696
(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 720517
1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126061913
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881288

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid?
The IUPAC name of (2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid (CID 683129) is (2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid?
The canonical SMILES for (2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid is CCOc1ccc(C(=O)C[C@@H](NCc2cccs2)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid?
The InChIKey is GRORFTPGAGTHHN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-2-22-13-7-5-12(6-8-13)16(19)10-15(17(20)21)18-11-14-4-3-9-23-14/h3-9,15,18H,2,10-11H2,1H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid?
(2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-ethoxyphenyl)-4-oxo-2-(thiophen-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 683129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).