6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid

C12H19N5O3S — CID 43241520

IUPAC6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C12H19N5O3S/c18-10(13-7-3-1-2-4-11(19)20)8-21-12-14-15-16-17(12)9-5-6-9/h9H,1-8H2,(H,13,18)(H,19,20)
InChIKeyPWWOQGMZIKUADI-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.86
Rot. Bonds10

About 6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid

6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid (PubChem CID 43241520) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid
PubChem CID43241520
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C12H19N5O3S/c18-10(13-7-3-1-2-4-11(19)20)8-21-12-14-15-16-17(12)9-5-6-9/h9H,1-8H2,(H,13,18)(H,19,20)
InChIKeyPWWOQGMZIKUADI-UHFFFAOYSA-N
XLogP0.86
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid (CID 43241520) is 6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CSc1nnnn1C1CC1.
What is the InChIKey of 6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid?
The InChIKey is PWWOQGMZIKUADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c18-10(13-7-3-1-2-4-11(19)20)8-21-12-14-15-16-17(12)9-5-6-9/h9H,1-8H2,(H,13,18)(H,19,20).
What are the key properties of 6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid?
6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid is sourced from PubChem (CID 43241520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).