methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate

C11H19N5O3S — CID 8594396

IUPACmethyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CSc1nnnn1C)C(=O)OC
InChIInChI=1S/C11H19N5O3S/c1-5-7(2)9(10(18)19-4)12-8(17)6-20-11-13-14-15-16(11)3/h7,9H,5-6H2,1-4H3,(H,12,17)/t7-,9-/m0/s1
InChIKeyGLIBOGCQJLOEHM-CBAPKCEASA-N
MW301.37 g/mol
LogP0.01
Rot. Bonds7

About methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate

methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate (PubChem CID 8594396) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
PubChem CID8594396
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CSc1nnnn1C)C(=O)OC
InChIInChI=1S/C11H19N5O3S/c1-5-7(2)9(10(18)19-4)12-8(17)6-20-11-13-14-15-16(11)3/h7,9H,5-6H2,1-4H3,(H,12,17)/t7-,9-/m0/s1
InChIKeyGLIBOGCQJLOEHM-CBAPKCEASA-N
XLogP0.01
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate (CID 8594396) is methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)CSc1nnnn1C)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate?
The InChIKey is GLIBOGCQJLOEHM-CBAPKCEASA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-5-7(2)9(10(18)19-4)12-8(17)6-20-11-13-14-15-16(11)3/h7,9H,5-6H2,1-4H3,(H,12,17)/t7-,9-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate has a molecular weight of 301.37 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]pentanoate is sourced from PubChem (CID 8594396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).