phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate

C24H22N2O5 — CID 8610074

IUPACphenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCC(=O)c1ccccc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H22N2O5/c25-24(29)26-21(15-23(28)30-16-22(27)17-8-3-1-4-9-17)18-10-7-13-20(14-18)31-19-11-5-2-6-12-19/h1-14,21H,15-16H2,(H3,25,26,29)/t21-/m1/s1
InChIKeyKLJJWVAZCIBAEY-OAQYLSRUSA-N
MW418.45 g/mol
LogP4.00
Rot. Bonds9

About phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate

phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate (PubChem CID 8610074) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate.

Molecular Properties

Compound Namephenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
PubChem CID8610074
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namephenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
SMILESNC(=O)N[C@H](CC(=O)OCC(=O)c1ccccc1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H22N2O5/c25-24(29)26-21(15-23(28)30-16-22(27)17-8-3-1-4-9-17)18-10-7-13-20(14-18)31-19-11-5-2-6-12-19/h1-14,21H,15-16H2,(H3,25,26,29)/t21-/m1/s1
InChIKeyKLJJWVAZCIBAEY-OAQYLSRUSA-N
XLogP4.00
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 2401781
(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
N-(3-aminobutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119496074
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate
CID 29347337
(3S)-3-(carbamoylamino)-N-cyclopentyl-3-(3-phenoxyphenyl)propanamide
CID 9215141
(3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)-N-piperidin-1-ylpropanamide
CID 9271549
3-(carbamoylamino)-N-[3-(methylamino)propyl]-3-(3-phenoxyphenyl)propanamide
CID 119430711
N-(1-amino-2-methylpropan-2-yl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide;hydrochloride
CID 119522332
(3R)-3-(carbamoylamino)-N-(3-chlorophenyl)-3-(3-phenoxyphenyl)propanamide
CID 9412253
N-(2-amino-2-ethylbutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119640789
3-(carbamoylamino)-N-[(2-fluorophenyl)methyl]-3-(3-phenoxyphenyl)propanamide
CID 42908374

Frequently Asked Questions

What is the IUPAC name of phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The IUPAC name of phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate (CID 8610074) is phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate.
What is the SMILES notation for phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The canonical SMILES for phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate is NC(=O)N[C@H](CC(=O)OCC(=O)c1ccccc1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
The InChIKey is KLJJWVAZCIBAEY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22N2O5/c25-24(29)26-21(15-23(28)30-16-22(27)17-8-3-1-4-9-17)18-10-7-13-20(14-18)31-19-11-5-2-6-12-19/h1-14,21H,15-16H2,(H3,25,26,29)/t21-/m1/s1.
What are the key properties of phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate?
phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate has a molecular weight of 418.45 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (3R)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanoate is sourced from PubChem (CID 8610074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).