2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C20H23ClN2O5 — CID 8607008

IUPAC2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCCOc1ccc(OCCOC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O5/c1-2-26-16-7-9-17(10-8-16)27-11-12-28-19(24)13-18(23-20(22)25)14-3-5-15(21)6-4-14/h3-10,18H,2,11-13H2,1H3,(H3,22,23,25)/t18-/m0/s1
InChIKeyHRXSJTWIMMBHMJ-SFHVURJKSA-N
MW406.87 g/mol
LogP3.46
Rot. Bonds10

About 2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8607008) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8607008
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCCOc1ccc(OCCOC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O5/c1-2-26-16-7-9-17(10-8-16)27-11-12-28-19(24)13-18(23-20(22)25)14-3-5-15(21)6-4-14/h3-10,18H,2,11-13H2,1H3,(H3,22,23,25)/t18-/m0/s1
InChIKeyHRXSJTWIMMBHMJ-SFHVURJKSA-N
XLogP3.46
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
[(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-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608372
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
3-(carbamoylamino)-3-(4-chlorophenyl)-N-propylpropanamide
CID 42971295
[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 7838517
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727439

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8607008) is 2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is CCOc1ccc(OCCOC(=O)C[C@H](NC(N)=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is HRXSJTWIMMBHMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-2-26-16-7-9-17(10-8-16)27-11-12-28-19(24)13-18(23-20(22)25)14-3-5-15(21)6-4-14/h3-10,18H,2,11-13H2,1H3,(H3,22,23,25)/t18-/m0/s1.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 406.87 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8607008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).