ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate

C24H28ClNO6 — CID 151983451

IUPACethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
SMILESCCOC(=O)COCC(=O)N[C@@H](CC(=O)OCC)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H28ClNO6/c1-3-31-23(28)14-21(26-22(27)15-30-16-24(29)32-4-2)12-17-8-10-18(11-9-17)19-6-5-7-20(25)13-19/h5-11,13,21H,3-4,12,14-16H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyUDEFCLVLOIDZRO-OAQYLSRUSA-N
MW461.94 g/mol
LogP3.57
Rot. Bonds12

About ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate

ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate (PubChem CID 151983451) has the molecular formula C24H28ClNO6 and a molecular weight of 461.94 g/mol. Its IUPAC name is ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
PubChem CID151983451
Molecular FormulaC24H28ClNO6
Molecular Weight461.94 g/mol
Exact Mass461.16
IUPAC Nameethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate
SMILESCCOC(=O)COCC(=O)N[C@@H](CC(=O)OCC)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H28ClNO6/c1-3-31-23(28)14-21(26-22(27)15-30-16-24(29)32-4-2)12-17-8-10-18(11-9-17)19-6-5-7-20(25)13-19/h5-11,13,21H,3-4,12,14-16H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyUDEFCLVLOIDZRO-OAQYLSRUSA-N
XLogP3.57
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(4-imino-2-oxobutanoyl)amino]butanoate
CID 91321600
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]butanoate
CID 59607560
ethyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]butanoate;ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(3-oxo-1,2-oxazole-5-carbonyl)amino]butanoate
CID 159012524
2-phenylethyl 5-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 59607535
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
ethyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 163619613
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
butyl 4-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-(methanesulfonamido)-4-oxobutan-2-yl]amino]-4-oxobutanoate
CID 59607864
(3R)-3-[[(E)-3-carboxyprop-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 59607860

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate?
The IUPAC name of ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate (CID 151983451) is ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate.
What is the SMILES notation for ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate?
The canonical SMILES for ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate is CCOC(=O)COCC(=O)N[C@@H](CC(=O)OCC)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate?
The InChIKey is UDEFCLVLOIDZRO-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28ClNO6/c1-3-31-23(28)14-21(26-22(27)15-30-16-24(29)32-4-2)12-17-8-10-18(11-9-17)19-6-5-7-20(25)13-19/h5-11,13,21H,3-4,12,14-16H2,1-2H3,(H,26,27)/t21-/m1/s1.
What are the key properties of ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate?
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate has a molecular weight of 461.94 g/mol, XLogP of 3.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[[2-(2-ethoxy-2-oxoethoxy)acetyl]amino]butanoate is sourced from PubChem (CID 151983451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).