[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate

C15H20N2O4 — CID 9230008

IUPAC[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)NCC(=O)NC)c1ccccc1
InChIInChI=1S/C15H20N2O4/c1-3-12(11-7-5-4-6-8-11)15(20)21-10-14(19)17-9-13(18)16-2/h4-8,12H,3,9-10H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyATFMXYRFVLGWDG-LBPRGKRZSA-N
MW292.34 g/mol
LogP0.59
Rot. Bonds7

About [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 9230008) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID9230008
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)NCC(=O)NC)c1ccccc1
InChIInChI=1S/C15H20N2O4/c1-3-12(11-7-5-4-6-8-11)15(20)21-10-14(19)17-9-13(18)16-2/h4-8,12H,3,9-10H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1
InChIKeyATFMXYRFVLGWDG-LBPRGKRZSA-N
XLogP0.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (2S)-2-phenylbutanoate
CID 9230002
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] (2R)-2-phenylbutanoate
CID 9229981
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 9229972
[2-oxo-2-(2-phenylethylamino)ethyl] (2R)-2-phenylbutanoate
CID 7811561
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 2566739
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 9348412
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 9229996
[2-(2-benzylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811096
[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3676896
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2353550
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate (CID 9230008) is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)NCC(=O)NC)c1ccccc1.
What is the InChIKey of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is ATFMXYRFVLGWDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-12(11-7-5-4-6-8-11)15(20)21-10-14(19)17-9-13(18)16-2/h4-8,12H,3,9-10H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1.
What are the key properties of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 292.34 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 9230008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).