ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate

C12H19N5O3S — CID 51244980

IUPACethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C12H19N5O3S/c1-2-20-11(19)4-3-7-13-10(18)8-21-12-14-15-16-17(12)9-5-6-9/h9H,2-8H2,1H3,(H,13,18)
InChIKeyUWSFYEQIHBMQMY-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.56
Rot. Bonds9

About ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate

ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate (PubChem CID 51244980) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate
PubChem CID51244980
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Nameethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C12H19N5O3S/c1-2-20-11(19)4-3-7-13-10(18)8-21-12-14-15-16-17(12)9-5-6-9/h9H,2-8H2,1H3,(H,13,18)
InChIKeyUWSFYEQIHBMQMY-UHFFFAOYSA-N
XLogP0.56
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate (CID 51244980) is ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nnnn1C1CC1.
What is the InChIKey of ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate?
The InChIKey is UWSFYEQIHBMQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-2-20-11(19)4-3-7-13-10(18)8-21-12-14-15-16-17(12)9-5-6-9/h9H,2-8H2,1H3,(H,13,18).
What are the key properties of ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate?
ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate has a molecular weight of 313.38 g/mol, XLogP of 0.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 51244980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).