methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate

C12H19N5O3S — CID 60779473

IUPACmethyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)CSc1nnnn1C1CC1)C(C)C
InChIInChI=1S/C12H19N5O3S/c1-8(2)16(6-11(19)20-3)10(18)7-21-12-13-14-15-17(12)9-4-5-9/h8-9H,4-7H2,1-3H3
InChIKeyZXFJCNCCFVTUMY-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.51
Rot. Bonds7

About methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate

methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate (PubChem CID 60779473) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate
PubChem CID60779473
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Namemethyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)CSc1nnnn1C1CC1)C(C)C
InChIInChI=1S/C12H19N5O3S/c1-8(2)16(6-11(19)20-3)10(18)7-21-12-13-14-15-17(12)9-4-5-9/h8-9H,4-7H2,1-3H3
InChIKeyZXFJCNCCFVTUMY-UHFFFAOYSA-N
XLogP0.51
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 17527254
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 17539040
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 25502690
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 25502693
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 25503314
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 25503328
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 25503335
(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 25588606
(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 25588611
Methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetate
CID 25647596
Ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 26388979
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 40099338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate (CID 60779473) is methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)CSc1nnnn1C1CC1)C(C)C.
What is the InChIKey of methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate?
The InChIKey is ZXFJCNCCFVTUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-8(2)16(6-11(19)20-3)10(18)7-21-12-13-14-15-17(12)9-4-5-9/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate?
methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate has a molecular weight of 313.38 g/mol, XLogP of 0.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 60779473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).