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

C20H22ClN3O5 — CID 8607795

IUPAC[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O5/c1-12(19(26)23-15-5-3-4-6-17(15)28-2)29-18(25)11-16(24-20(22)27)13-7-9-14(21)10-8-13/h3-10,12,16H,11H2,1-2H3,(H,23,26)(H3,22,24,27)/t12-,16-/m1/s1
InChIKeyTWRGLNPCPVUGBU-MLGOLLRUSA-N
MW419.87 g/mol
LogP3.02
Rot. Bonds8

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

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8607795) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8607795
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCOc1ccccc1NC(=O)[C@@H](C)OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O5/c1-12(19(26)23-15-5-3-4-6-17(15)28-2)29-18(25)11-16(24-20(22)27)13-7-9-14(21)10-8-13/h3-10,12,16H,11H2,1-2H3,(H,23,26)(H3,22,24,27)/t12-,16-/m1/s1
InChIKeyTWRGLNPCPVUGBU-MLGOLLRUSA-N
XLogP3.02
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608185
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265946
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727439
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727558
[(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-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608372
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608232
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607852
[(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] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866266

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8607795) is [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is COc1ccccc1NC(=O)[C@@H](C)OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is TWRGLNPCPVUGBU-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-12(19(26)23-15-5-3-4-6-17(15)28-2)29-18(25)11-16(24-20(22)27)13-7-9-14(21)10-8-13/h3-10,12,16H,11H2,1-2H3,(H,23,26)(H3,22,24,27)/t12-,16-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 419.87 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8607795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).