[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

C21H22ClFN2O4 — CID 7958973

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H22ClFN2O4/c1-13(2)19(25-20(27)14-7-9-16(23)10-8-14)21(28)29-12-18(26)24-11-15-5-3-4-6-17(15)22/h3-10,13,19H,11-12H2,1-2H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyIFODEYZAQDYRDC-IBGZPJMESA-N
MW420.87 g/mol
LogP3.09
Rot. Bonds8

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 7958973) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID7958973
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NCc1ccccc1Cl
InChIInChI=1S/C21H22ClFN2O4/c1-13(2)19(25-20(27)14-7-9-16(23)10-8-14)21(28)29-12-18(26)24-11-15-5-3-4-6-17(15)22/h3-10,13,19H,11-12H2,1-2H3,(H,24,26)(H,25,27)/t19-/m0/s1
InChIKeyIFODEYZAQDYRDC-IBGZPJMESA-N
XLogP3.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate 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-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 55305855
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
N-[(2R)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40720884
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2432360
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7951784
N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 112760791
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613260
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491985
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491965
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 3372467
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582782

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 7958973) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)NCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is IFODEYZAQDYRDC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c1-13(2)19(25-20(27)14-7-9-16(23)10-8-14)21(28)29-12-18(26)24-11-15-5-3-4-6-17(15)22/h3-10,13,19H,11-12H2,1-2H3,(H,24,26)(H,25,27)/t19-/m0/s1.
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 420.87 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7958973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).