[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C20H18ClN3O4 — CID 8663056

IUPAC[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-13(16-4-2-3-5-17(16)21)23-19(26)12-28-20(27)14-6-8-15(9-7-14)24-18(25)10-11-22/h2-9,13H,10,12H2,1H3,(H,23,26)(H,24,25)/t13-/m1/s1
InChIKeyHKDPVMYBKXSGMC-CYBMUJFWSA-N
MW399.83 g/mol
LogP3.23
Rot. Bonds7

About [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 8663056) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID8663056
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-13(16-4-2-3-5-17(16)21)23-19(26)12-28-20(27)14-6-8-15(9-7-14)24-18(25)10-11-22/h2-9,13H,10,12H2,1H3,(H,23,26)(H,24,25)/t13-/m1/s1
InChIKeyHKDPVMYBKXSGMC-CYBMUJFWSA-N
XLogP3.23
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654378
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980174
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-bromobenzoate
CID 7889701
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662901
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792467
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873545
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209540
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752591
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522833
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953788

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 8663056) is [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is C[C@@H](NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1Cl.
What is the InChIKey of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is HKDPVMYBKXSGMC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-13(16-4-2-3-5-17(16)21)23-19(26)12-28-20(27)14-6-8-15(9-7-14)24-18(25)10-11-22/h2-9,13H,10,12H2,1H3,(H,23,26)(H,24,25)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 399.83 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 8663056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).