[2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate

C24H21ClN2O5 — CID 2401781

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H21ClN2O5/c25-18-11-9-16(10-12-18)22(28)15-31-23(29)14-21(27-24(26)30)17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-13,21H,14-15H2,(H3,26,27,30)/t21-/m0/s1
InChIKeyIGQPOAXTIHKSGX-NRFANRHFSA-N
MW452.89 g/mol
LogP4.66
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate

[2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate (PubChem CID 2401781) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
PubChem CID2401781
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
SMILESNC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H21ClN2O5/c25-18-11-9-16(10-12-18)22(28)15-31-23(29)14-21(27-24(26)30)17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-13,21H,14-15H2,(H3,26,27,30)/t21-/m0/s1
InChIKeyIGQPOAXTIHKSGX-NRFANRHFSA-N
XLogP4.66
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8610074
(2-amino-2-oxoethyl) (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 8008898
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 40940484
(3R)-3-(carbamoylamino)-N-(3-chlorophenyl)-3-(3-phenoxyphenyl)propanamide
CID 9412253
N-(3-aminobutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119496074
3-(carbamoylamino)-N-[(2-fluorophenyl)methyl]-3-(3-phenoxyphenyl)propanamide
CID 42908374
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 29347337
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
(3S)-3-(carbamoylamino)-N-cyclopentyl-3-(3-phenoxyphenyl)propanamide
CID 9215141
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608051
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607628

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate (CID 2401781) is [2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate is NC(=O)N[C@@H](CC(=O)OCC(=O)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The InChIKey is IGQPOAXTIHKSGX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c25-18-11-9-16(10-12-18)22(28)15-31-23(29)14-21(27-24(26)30)17-5-4-8-20(13-17)32-19-6-2-1-3-7-19/h1-13,21H,14-15H2,(H3,26,27,30)/t21-/m0/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate has a molecular weight of 452.89 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate is sourced from PubChem (CID 2401781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).