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

C12H19N5O3S — CID 43619043

IUPAC2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-3-6-12(2,10(19)20)13-9(18)7-21-11-14-15-16-17(11)8-4-5-8/h8H,3-7H2,1-2H3,(H,13,18)(H,19,20)
InChIKeyCHRHKVKJWBPQAU-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.86
Rot. Bonds8

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

2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid (PubChem CID 43619043) 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]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid
PubChem CID43619043
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-3-6-12(2,10(19)20)13-9(18)7-21-11-14-15-16-17(11)8-4-5-8/h8H,3-7H2,1-2H3,(H,13,18)(H,19,20)
InChIKeyCHRHKVKJWBPQAU-UHFFFAOYSA-N
XLogP0.86
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
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]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid (CID 43619043) is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)CSc1nnnn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid?
The InChIKey is CHRHKVKJWBPQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-3-6-12(2,10(19)20)13-9(18)7-21-11-14-15-16-17(11)8-4-5-8/h8H,3-7H2,1-2H3,(H,13,18)(H,19,20).
What are the key properties of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid?
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.86, 8 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]-2-methylpentanoic acid is sourced from PubChem (CID 43619043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).