[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

C18H22N2O4 — CID 8912031

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c1
InChIInChI=1S/C18H22N2O4/c1-12-6-13(2)8-15(7-12)23-10-17(22)24-9-16(21)20-18(3,11-19)14-4-5-14/h6-8,14H,4-5,9-10H2,1-3H3,(H,20,21)/t18-/m1/s1
InChIKeyGUUFHKYPNQTJFA-GOSISDBHSA-N
MW330.38 g/mol
LogP2.03
Rot. Bonds7

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 8912031) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID8912031
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c1
InChIInChI=1S/C18H22N2O4/c1-12-6-13(2)8-15(7-12)23-10-17(22)24-9-16(21)20-18(3,11-19)14-4-5-14/h6-8,14H,4-5,9-10H2,1-3H3,(H,20,21)/t18-/m1/s1
InChIKeyGUUFHKYPNQTJFA-GOSISDBHSA-N
XLogP2.03
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923303
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140600
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354781
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983152
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168685
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352649
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8527748
[2-(cyclooctylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23884530
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654646
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872211
2-(4-acetamidophenoxy)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7203447

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate (CID 8912031) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is GUUFHKYPNQTJFA-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-6-13(2)8-15(7-12)23-10-17(22)24-9-16(21)20-18(3,11-19)14-4-5-14/h6-8,14H,4-5,9-10H2,1-3H3,(H,20,21)/t18-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 330.38 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 8912031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).