methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate

C12H23N3O4 — CID 95159514

IUPACmethyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate
SMILESCCNC(=O)NC(=O)CN(CC)C[C@H](C)C(=O)OC
InChIInChI=1S/C12H23N3O4/c1-5-13-12(18)14-10(16)8-15(6-2)7-9(3)11(17)19-4/h9H,5-8H2,1-4H3,(H2,13,14,16,18)/t9-/m0/s1
InChIKeyDJHYXCBHDDJSEQ-VIFPVBQESA-N
MW273.33 g/mol
LogP-0.04
Rot. Bonds7

About methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate

methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate (PubChem CID 95159514) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate
PubChem CID95159514
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Namemethyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate
SMILESCCNC(=O)NC(=O)CN(CC)C[C@H](C)C(=O)OC
InChIInChI=1S/C12H23N3O4/c1-5-13-12(18)14-10(16)8-15(6-2)7-9(3)11(17)19-4/h9H,5-8H2,1-4H3,(H2,13,14,16,18)/t9-/m0/s1
InChIKeyDJHYXCBHDDJSEQ-VIFPVBQESA-N
XLogP-0.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[[2-(methylcarbamoylamino)-2-oxoethyl]-(2-methylpropyl)amino]acetate
CID 47454097
Methyl 3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate
CID 53551876
Methyl 3-[[2-(dimethylamino)acetyl]amino]-2-methylpropanoate
CID 15009969
Methyl 3-(2,5-dioxoimidazolidin-1-yl)propanoate
CID 28834431
2-Methylpropyl 2-(4-oxoimidazolidin-2-yl)propanoate;hydrochloride
CID 70385167
Methyl 3-(2,4-dioxoimidazolidin-1-yl)propanoate
CID 84075609
Ethyl 3-(2-acetamidoethylcarbamoylamino)propanoate
CID 88563053
Ethyl 3-[[acetyl-(3-ethoxy-3-oxopropyl)carbamoyl]amino]propanoate
CID 89732686
Methyl 3-acetamido-3-(4-methylpiperazin-1-yl)propanoate
CID 90967963
Ethyl 3-(2,4-dioxoimidazolidin-1-yl)propanoate
CID 139727196
N-[(2-amino-2-oxoethyl)carbamoyl]-N-(3-methylbutyl)carbamate
CID 17945780
Methyl 3-[[2-[4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoate
CID 21357542

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate (CID 95159514) is methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate is CCNC(=O)NC(=O)CN(CC)C[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate?
The InChIKey is DJHYXCBHDDJSEQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23N3O4/c1-5-13-12(18)14-10(16)8-15(6-2)7-9(3)11(17)19-4/h9H,5-8H2,1-4H3,(H2,13,14,16,18)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate?
methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate has a molecular weight of 273.33 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[ethyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 95159514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).