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

C12H19N5O3S — CID 43469732

IUPAC2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-2-3-4-9(11(19)20)13-10(18)7-21-12-14-15-16-17(12)8-5-6-8/h8-9H,2-7H2,1H3,(H,13,18)(H,19,20)
InChIKeyPLINZTPVAZGIMR-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.86
Rot. Bonds9

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

2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid (PubChem CID 43469732) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid
PubChem CID43469732
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-2-3-4-9(11(19)20)13-10(18)7-21-12-14-15-16-17(12)8-5-6-8/h8-9H,2-7H2,1H3,(H,13,18)(H,19,20)
InChIKeyPLINZTPVAZGIMR-UHFFFAOYSA-N
XLogP0.86
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid?
The IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid (CID 43469732) is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid?
The canonical SMILES for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid is CCCCC(NC(=O)CSc1nnnn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid?
The InChIKey is PLINZTPVAZGIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-2-3-4-9(11(19)20)13-10(18)7-21-12-14-15-16-17(12)8-5-6-8/h8-9H,2-7H2,1H3,(H,13,18)(H,19,20).
What are the key properties of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid?
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]hexanoic acid is sourced from PubChem (CID 43469732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).