[2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C22H25ClN2O5 — CID 122607102

IUPAC[2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC(C(=O)NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O5/c1-22(2,3)30-21(28)25-14-18(26)29-19(16-9-11-17(23)12-10-16)20(27)24-13-15-7-5-4-6-8-15/h4-12,19H,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySTXMOLSUDNIMFJ-UHFFFAOYSA-N
MW432.90 g/mol
LogP3.77
Rot. Bonds7

About [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 122607102) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID122607102
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name[2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC(C(=O)NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O5/c1-22(2,3)30-21(28)25-14-18(26)29-19(16-9-11-17(23)12-10-16)20(27)24-13-15-7-5-4-6-8-15/h4-12,19H,13-14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySTXMOLSUDNIMFJ-UHFFFAOYSA-N
XLogP3.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

Robotnikinin
CID 25109985
[1-(Cyclohexylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4782886
(2R)-N-[(1S)-1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-methoxy-2-phenylacetamide
CID 24955187
N-(4-chlorobenzyl)-2-((2S,6S,E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl)acetamide
CID 46879994
Alanine, 3-(p-chlorophenyl)-N-((phenylmethoxy)carbonyl)-, monosodium salt, DL-
CID 23706602
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2120011
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2539687
2-(4-methylphenyl)-2-oxo-1-phenylethyl N-(4-chlorobenzoyl)glycinate
CID 2926382
2-chlorobenzyl N-benzoylglycylglycinate
CID 2953495
[2-(Cyclohexylamino)-1-(3,4-dichlorophenyl)-2-oxoethyl] acetate
CID 3230525
3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-4-(4-chloro-phenyl)-2-oxo-butyric acid ethyl ester
CID 44343472
(2R)-N-[(1S)-1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-methoxy-2-phenylacetamide;hydrochloride
CID 45481613

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 122607102) is [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OC(C(=O)NCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is STXMOLSUDNIMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5/c1-22(2,3)30-21(28)25-14-18(26)29-19(16-9-11-17(23)12-10-16)20(27)24-13-15-7-5-4-6-8-15/h4-12,19H,13-14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 432.90 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-1-(4-chlorophenyl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 122607102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).