methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate

C12H18N6O3 — CID 94799142

IUPACmethyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate
SMILESCOC(=O)Cc1nnn(CC(=O)N[C@](C)(C#N)C(C)C)n1
InChIInChI=1S/C12H18N6O3/c1-8(2)12(3,7-13)14-10(19)6-18-16-9(15-17-18)5-11(20)21-4/h8H,5-6H2,1-4H3,(H,14,19)/t12-/m1/s1
InChIKeyGIWHYIDFZNLSPS-GFCCVEGCSA-N
MW294.32 g/mol
LogP-0.56
Rot. Bonds6

About methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate

methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate (PubChem CID 94799142) has the molecular formula C12H18N6O3 and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate
PubChem CID94799142
Molecular FormulaC12H18N6O3
Molecular Weight294.32 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate
SMILESCOC(=O)Cc1nnn(CC(=O)N[C@](C)(C#N)C(C)C)n1
InChIInChI=1S/C12H18N6O3/c1-8(2)12(3,7-13)14-10(19)6-18-16-9(15-17-18)5-11(20)21-4/h8H,5-6H2,1-4H3,(H,14,19)/t12-/m1/s1
InChIKeyGIWHYIDFZNLSPS-GFCCVEGCSA-N
XLogP-0.56
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate (CID 94799142) is methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate is COC(=O)Cc1nnn(CC(=O)N[C@](C)(C#N)C(C)C)n1.
What is the InChIKey of methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate?
The InChIKey is GIWHYIDFZNLSPS-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18N6O3/c1-8(2)12(3,7-13)14-10(19)6-18-16-9(15-17-18)5-11(20)21-4/h8H,5-6H2,1-4H3,(H,14,19)/t12-/m1/s1.
What are the key properties of methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate?
methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate has a molecular weight of 294.32 g/mol, XLogP of -0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]tetrazol-5-yl]acetate is sourced from PubChem (CID 94799142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).