2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid

C11H17N5O3S — CID 43241494

IUPAC2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C11H17N5O3S/c1-6(2)9(10(18)19)12-8(17)5-20-11-13-14-15-16(11)7-3-4-7/h6-7,9H,3-5H2,1-2H3,(H,12,17)(H,18,19)
InChIKeyLVBWJHZGQOLHHX-UHFFFAOYSA-N
MW299.36 g/mol
LogP0.33
Rot. Bonds7

About 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid

2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid (PubChem CID 43241494) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid
PubChem CID43241494
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C11H17N5O3S/c1-6(2)9(10(18)19)12-8(17)5-20-11-13-14-15-16(11)7-3-4-7/h6-7,9H,3-5H2,1-2H3,(H,12,17)(H,18,19)
InChIKeyLVBWJHZGQOLHHX-UHFFFAOYSA-N
XLogP0.33
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 50.33
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]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid (CID 43241494) is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The InChIKey is LVBWJHZGQOLHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3S/c1-6(2)9(10(18)19)12-8(17)5-20-11-13-14-15-16(11)7-3-4-7/h6-7,9H,3-5H2,1-2H3,(H,12,17)(H,18,19).
What are the key properties of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid?
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid has a molecular weight of 299.36 g/mol, XLogP of 0.33, 7 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]-3-methylbutanoic acid is sourced from PubChem (CID 43241494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).