methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate

C14H25N3O3 — CID 62011918

IUPACmethyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CC(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C14H25N3O3/c1-11(2)14(3,10-15)16-12(18)9-17(4)8-6-7-13(19)20-5/h11H,6-9H2,1-5H3,(H,16,18)
InChIKeyWOROYEOUYTZSFU-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.93
Rot. Bonds8

About methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate

methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate (PubChem CID 62011918) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate
PubChem CID62011918
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Namemethyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CC(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C14H25N3O3/c1-11(2)14(3,10-15)16-12(18)9-17(4)8-6-7-13(19)20-5/h11H,6-9H2,1-5H3,(H,16,18)
InChIKeyWOROYEOUYTZSFU-UHFFFAOYSA-N
XLogP0.93
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate with MolForge

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Related Compounds

N-(2-cyano-3-methylbutan-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 78621363
2-[(2-bromophenyl)methyl-methylamino]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 78790067
N-(2-cyano-3-methylbutan-2-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 47109711
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
methyl 3-[(2-methoxy-2-oxoethyl)-methylamino]propanoate
CID 60658617
N-(2-cyano-3-methylbutan-2-yl)-2-[ethyl(pyrrolidin-3-yl)amino]acetamide
CID 55206294
methyl 4-[1-aminopropan-2-yl(methyl)amino]butanoate
CID 63382982
methyl 4-[tert-butylcarbamoyl(methyl)amino]butanoate
CID 55028566
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772069
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772067
methyl 3-[[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]-methylamino]propanoate
CID 62011672

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate (CID 62011918) is methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate is COC(=O)CCCN(C)CC(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate?
The InChIKey is WOROYEOUYTZSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-11(2)14(3,10-15)16-12(18)9-17(4)8-6-7-13(19)20-5/h11H,6-9H2,1-5H3,(H,16,18).
What are the key properties of methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate?
methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate has a molecular weight of 283.37 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-methylamino]butanoate is sourced from PubChem (CID 62011918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).