[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C20H21ClN2O5 — CID 8608372

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O5/c1-12(19(25)14-5-9-16(27-2)10-6-14)28-18(24)11-17(23-20(22)26)13-3-7-15(21)8-4-13/h3-10,12,17H,11H2,1-2H3,(H3,22,23,26)/t12-,17+/m0/s1
InChIKeyAUMCOXBVRBWYON-YVEFUNNKSA-N
MW404.85 g/mol
LogP3.26
Rot. Bonds8

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8608372) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8608372
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O5/c1-12(19(25)14-5-9-16(27-2)10-6-14)28-18(24)11-17(23-20(22)26)13-3-7-15(21)8-4-13/h3-10,12,17H,11H2,1-2H3,(H3,22,23,26)/t12-,17+/m0/s1
InChIKeyAUMCOXBVRBWYON-YVEFUNNKSA-N
XLogP3.26
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607943
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607795
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727439
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727553
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727517
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727558
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608232
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607880
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
(2,5-dimethoxyphenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807640
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727652
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607852

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8608372) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is COc1ccc(C(=O)[C@H](C)OC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is AUMCOXBVRBWYON-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-12(19(25)14-5-9-16(27-2)10-6-14)28-18(24)11-17(23-20(22)26)13-3-7-15(21)8-4-13/h3-10,12,17H,11H2,1-2H3,(H3,22,23,26)/t12-,17+/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 404.85 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8608372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).