methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate

C13H23N5O3S — CID 18099152

IUPACmethyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1C(C)C)C(=O)OC
InChIInChI=1S/C13H23N5O3S/c1-6-9(4)11(12(20)21-5)14-10(19)7-22-13-15-16-17-18(13)8(2)3/h8-9,11H,6-7H2,1-5H3,(H,14,19)
InChIKeyRHXTVVXVVKVVLN-UHFFFAOYSA-N
MW329.43 g/mol
LogP1.05
Rot. Bonds8

About methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate

methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate (PubChem CID 18099152) has the molecular formula C13H23N5O3S and a molecular weight of 329.43 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
PubChem CID18099152
Molecular FormulaC13H23N5O3S
Molecular Weight329.43 g/mol
Exact Mass329.15
IUPAC Namemethyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)CSc1nnnn1C(C)C)C(=O)OC
InChIInChI=1S/C13H23N5O3S/c1-6-9(4)11(12(20)21-5)14-10(19)7-22-13-15-16-17-18(13)8(2)3/h8-9,11H,6-7H2,1-5H3,(H,14,19)
InChIKeyRHXTVVXVVKVVLN-UHFFFAOYSA-N
XLogP1.05
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate (CID 18099152) is methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate is CCC(C)C(NC(=O)CSc1nnnn1C(C)C)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate?
The InChIKey is RHXTVVXVVKVVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3S/c1-6-9(4)11(12(20)21-5)14-10(19)7-22-13-15-16-17-18(13)8(2)3/h8-9,11H,6-7H2,1-5H3,(H,14,19).
What are the key properties of methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate?
methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate has a molecular weight of 329.43 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]amino]pentanoate is sourced from PubChem (CID 18099152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).