methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate

C12H21N3O3 — CID 60660257

IUPACmethyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate
SMILESCOC(=O)CN(C)CC(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C12H21N3O3/c1-9(2)12(3,8-13)14-10(16)6-15(4)7-11(17)18-5/h9H,6-7H2,1-5H3,(H,14,16)
InChIKeyUVPPTOZQCWTMKA-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.15
Rot. Bonds6

About methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate

methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate (PubChem CID 60660257) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate
PubChem CID60660257
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Namemethyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate
SMILESCOC(=O)CN(C)CC(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C12H21N3O3/c1-9(2)12(3,8-13)14-10(16)6-15(4)7-11(17)18-5/h9H,6-7H2,1-5H3,(H,14,16)
InChIKeyUVPPTOZQCWTMKA-UHFFFAOYSA-N
XLogP0.15
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 4590181
CID 4590181
CID 2470492
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CID 2470493
CID 2470493
CID 2470494
CID 2470494
CID 2470495
CID 2470495
CID 47526635
CID 47526635
CID 47545240
CID 47545240
CID 48092724
CID 48092724
CID 48096083
CID 48096083
CID 52323267
CID 52323267
CID 52332416
CID 52332416
CID 60660364
CID 60660364

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate (CID 60660257) is methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate is COC(=O)CN(C)CC(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate?
The InChIKey is UVPPTOZQCWTMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9(2)12(3,8-13)14-10(16)6-15(4)7-11(17)18-5/h9H,6-7H2,1-5H3,(H,14,16).
What are the key properties of methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate?
methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate has a molecular weight of 255.32 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 60660257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).