methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate

C16H27N5O3S — CID 18098794

IUPACmethyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1C1CCCCC1)C(=O)OC
InChIInChI=1S/C16H27N5O3S/c1-4-11(2)14(15(23)24-3)17-13(22)10-25-16-18-19-20-21(16)12-8-6-5-7-9-12/h11-12,14H,4-10H2,1-3H3,(H,17,22)
InChIKeySDQGZYRNPMQTQT-UHFFFAOYSA-N
MW369.49 g/mol
LogP1.97
Rot. Bonds8

About methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate

methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate (PubChem CID 18098794) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
PubChem CID18098794
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Namemethyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1C1CCCCC1)C(=O)OC
InChIInChI=1S/C16H27N5O3S/c1-4-11(2)14(15(23)24-3)17-13(22)10-25-16-18-19-20-21(16)12-8-6-5-7-9-12/h11-12,14H,4-10H2,1-3H3,(H,17,22)
InChIKeySDQGZYRNPMQTQT-UHFFFAOYSA-N
XLogP1.97
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate (CID 18098794) is methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CSc1nnnn1C1CCCCC1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
The InChIKey is SDQGZYRNPMQTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-4-11(2)14(15(23)24-3)17-13(22)10-25-16-18-19-20-21(16)12-8-6-5-7-9-12/h11-12,14H,4-10H2,1-3H3,(H,17,22).
What are the key properties of methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate?
methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate has a molecular weight of 369.49 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-cyclohexyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18098794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).