[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate

C22H26N2O4 — CID 7428538

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-15(2)16(3)23-21(26)14-28-22(27)18-11-7-8-12-19(18)24-20(25)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyAAGPYQLWNXLDFL-INIZCTEOSA-N
MW382.46 g/mol
LogP3.19
Rot. Bonds8

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate (PubChem CID 7428538) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
PubChem CID7428538
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-15(2)16(3)23-21(26)14-28-22(27)18-11-7-8-12-19(18)24-20(25)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyAAGPYQLWNXLDFL-INIZCTEOSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate with MolForge

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 2652525
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7857667
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 46793438
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-phenylacetate
CID 55319414
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 17423024
2-chloroprop-2-enyl 2-[(2-phenylacetyl)amino]benzoate
CID 46678719
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 33268113
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30684694
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30400735
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 42968380
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate (CID 7428538) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The InChIKey is AAGPYQLWNXLDFL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(2)16(3)23-21(26)14-28-22(27)18-11-7-8-12-19(18)24-20(25)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate is sourced from PubChem (CID 7428538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).