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

C12H17N5O3S — CID 43360403

IUPAC2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid
SMILESCC(NC(=O)CSc1nnnn1C1CC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H17N5O3S/c1-12(10(19)20,7-2-3-7)13-9(18)6-21-11-14-15-16-17(11)8-4-5-8/h7-8H,2-6H2,1H3,(H,13,18)(H,19,20)
InChIKeyKDCWQZXAVKWGPF-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.47
Rot. Bonds7

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

2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid (PubChem CID 43360403) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid
PubChem CID43360403
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid
SMILESCC(NC(=O)CSc1nnnn1C1CC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H17N5O3S/c1-12(10(19)20,7-2-3-7)13-9(18)6-21-11-14-15-16-17(11)8-4-5-8/h7-8H,2-6H2,1H3,(H,13,18)(H,19,20)
InChIKeyKDCWQZXAVKWGPF-UHFFFAOYSA-N
XLogP0.47
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid (CID 43360403) is 2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid is CC(NC(=O)CSc1nnnn1C1CC1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is KDCWQZXAVKWGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-12(10(19)20,7-2-3-7)13-9(18)6-21-11-14-15-16-17(11)8-4-5-8/h7-8H,2-6H2,1H3,(H,13,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid?
2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 311.37 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 43360403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).