[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate

C21H23N3O5 — CID 9491599

IUPAC[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
SMILESCNC(=O)CNC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H23N3O5/c1-22-18(25)13-23-19(26)14-29-21(28)17(12-15-8-4-2-5-9-15)24-20(27)16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,22,25)(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyAVGGHOGXNZNWSQ-KRWDZBQOSA-N
MW397.43 g/mol
LogP0.43
Rot. Bonds9

About [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate (PubChem CID 9491599) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
PubChem CID9491599
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
SMILESCNC(=O)CNC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H23N3O5/c1-22-18(25)13-23-19(26)14-29-21(28)17(12-15-8-4-2-5-9-15)24-20(27)16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,22,25)(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyAVGGHOGXNZNWSQ-KRWDZBQOSA-N
XLogP0.43
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate with MolForge

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Related Compounds

[2-(ethylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582560
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 2582572
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2121472
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 7842645
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 3372467
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 8821195
[2-(4-methylanilino)-2-oxoethyl] (2R)-2-benzamido-3-phenylpropanoate
CID 8821196
methyl (2R)-2-[[2-[(2R)-2-benzamidopropanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 39968914
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2582585
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 5185063
[2-(N-methylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 4148550
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 16596743

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
The IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate (CID 9491599) is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate is CNC(=O)CNC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
The InChIKey is AVGGHOGXNZNWSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-22-18(25)13-23-19(26)14-29-21(28)17(12-15-8-4-2-5-9-15)24-20(27)16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,22,25)(H,23,26)(H,24,27)/t17-/m0/s1.
What are the key properties of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate?
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate has a molecular weight of 397.43 g/mol, XLogP of 0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 9491599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).