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

C12H19N5O3S — CID 43241547

IUPAC2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-3-7(2)10(11(19)20)13-9(18)6-21-12-14-15-16-17(12)8-4-5-8/h7-8,10H,3-6H2,1-2H3,(H,13,18)(H,19,20)
InChIKeyPXTDDAWWLGHMCV-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.72
Rot. Bonds8

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

2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid (PubChem CID 43241547) 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]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid
PubChem CID43241547
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-3-7(2)10(11(19)20)13-9(18)6-21-12-14-15-16-17(12)8-4-5-8/h7-8,10H,3-6H2,1-2H3,(H,13,18)(H,19,20)
InChIKeyPXTDDAWWLGHMCV-UHFFFAOYSA-N
XLogP0.72
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 ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid (CID 43241547) is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The InChIKey is PXTDDAWWLGHMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-3-7(2)10(11(19)20)13-9(18)6-21-12-14-15-16-17(12)8-4-5-8/h7-8,10H,3-6H2,1-2H3,(H,13,18)(H,19,20).
What are the key properties of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid?
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.72, 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]-3-methylpentanoic acid is sourced from PubChem (CID 43241547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).