[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate

C21H22ClNO5 — CID 8867980

IUPAC[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5/c1-14(24)19(12-16-6-4-3-5-7-16)23-20(25)13-27-21(26)15(2)28-18-10-8-17(22)9-11-18/h3-11,15,19H,12-13H2,1-2H3,(H,23,25)/t15-,19+/m1/s1
InChIKeyGLSFMHHVHKJIGA-BEFAXECRSA-N
MW403.86 g/mol
LogP2.97
Rot. Bonds9

About [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate (PubChem CID 8867980) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate
PubChem CID8867980
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5/c1-14(24)19(12-16-6-4-3-5-7-16)23-20(25)13-27-21(26)15(2)28-18-10-8-17(22)9-11-18/h3-11,15,19H,12-13H2,1-2H3,(H,23,25)/t15-,19+/m1/s1
InChIKeyGLSFMHHVHKJIGA-BEFAXECRSA-N
XLogP2.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-amino-4-chlorobenzoate
CID 7864614
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868247
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-phenoxybenzoate
CID 7838118
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(trifluoromethoxy)benzoate
CID 8661680
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
CID 46816147
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 9492350
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 42980926
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887574
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
2-(4-acetylphenoxy)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7763916

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate?
The IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate (CID 8867980) is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate is CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate?
The InChIKey is GLSFMHHVHKJIGA-BEFAXECRSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-14(24)19(12-16-6-4-3-5-7-16)23-20(25)13-27-21(26)15(2)28-18-10-8-17(22)9-11-18/h3-11,15,19H,12-13H2,1-2H3,(H,23,25)/t15-,19+/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate?
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate has a molecular weight of 403.86 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 8867980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).