methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate

C8H15N5O2 — CID 71606975

IUPACmethyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nnnc1N
InChIInChI=1S/C8H15N5O2/c1-5(2)4-6(7(14)15-3)13-8(9)10-11-12-13/h5-6H,4H2,1-3H3,(H2,9,10,12)/t6-/m0/s1
InChIKeyOATGCBIEPYRCFO-LURJTMIESA-N
MW213.24 g/mol
LogP0.02
Rot. Bonds4

About methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate

methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate (PubChem CID 71606975) has the molecular formula C8H15N5O2 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate
PubChem CID71606975
Molecular FormulaC8H15N5O2
Molecular Weight213.24 g/mol
Exact Mass213.12
IUPAC Namemethyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nnnc1N
InChIInChI=1S/C8H15N5O2/c1-5(2)4-6(7(14)15-3)13-8(9)10-11-12-13/h5-6H,4H2,1-3H3,(H2,9,10,12)/t6-/m0/s1
InChIKeyOATGCBIEPYRCFO-LURJTMIESA-N
XLogP0.02
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate
CID 71604483
(2S)-4-methyl-2-(5-methyltetrazol-1-yl)pentanoic acid
CID 94969962
methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate
CID 66078127
methyl 4-methyl-2-[(1-methyltetrazol-5-yl)methyl]pentanoate
CID 23598790
methyl (2S)-4-methyl-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)pentanoate
CID 100968870
methyl 3-(5-aminotetrazol-1-yl)propanoate
CID 79006130
methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
CID 168984621
2-(5-cyclopropyltetrazol-1-yl)-4-methylpentanoic acid
CID 82226090
methyl 2-[3-(2-hydroxyethyl)-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
CID 177063030
ethyl 1-[1-(methylamino)-1-oxopropan-2-yl]tetrazole-5-carboxylate
CID 79317682
methyl 4-methyl-2-[5-methyl-6-oxo-3-(2-pyrrolidin-1-ylethyl)pyridazin-1-yl]pentanoate
CID 170028443
methyl 2-[(1-methyltetrazol-5-yl)amino]propanoate
CID 63152412

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate (CID 71606975) is methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nnnc1N.
What is the InChIKey of methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate?
The InChIKey is OATGCBIEPYRCFO-LURJTMIESA-N. The full InChI is InChI=1S/C8H15N5O2/c1-5(2)4-6(7(14)15-3)13-8(9)10-11-12-13/h5-6H,4H2,1-3H3,(H2,9,10,12)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate?
methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate has a molecular weight of 213.24 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(5-aminotetrazol-1-yl)-4-methylpentanoate is sourced from PubChem (CID 71606975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).