[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C22H26N2O4 — CID 2582782

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCc1ccc(CNC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H26N2O4/c1-15(2)20(24-21(26)18-7-5-4-6-8-18)22(27)28-14-19(25)23-13-17-11-9-16(3)10-12-17/h4-12,15,20H,13-14H2,1-3H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyJCBAIBKEVREBMY-FQEVSTJZSA-N
MW382.46 g/mol
LogP2.61
Rot. Bonds8

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2582782) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2582782
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCc1ccc(CNC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H26N2O4/c1-15(2)20(24-21(26)18-7-5-4-6-8-18)22(27)28-14-19(25)23-13-17-11-9-16(3)10-12-17/h4-12,15,20H,13-14H2,1-3H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyJCBAIBKEVREBMY-FQEVSTJZSA-N
XLogP2.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate with MolForge

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Related Compounds

[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3879727
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55305966
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582731
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
[2-(cyclohexylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55925687
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582658
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582687
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616755
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 2566739

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2582782) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is Cc1ccc(CNC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is JCBAIBKEVREBMY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(2)20(24-21(26)18-7-5-4-6-8-18)22(27)28-14-19(25)23-13-17-11-9-16(3)10-12-17/h4-12,15,20H,13-14H2,1-3H3,(H,23,25)(H,24,26)/t20-/m0/s1.
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 382.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2582782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).