2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C19H18N6O4S — CID 45393833

About 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 45393833) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 45393833
• Molecular Formula: C19H18N6O4S
• Molecular Weight: 426.46 g/mol
• Exact Mass: 426.11
• IUPAC Name: 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(CSc1nnnn1Cc1ccco1)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C19H18N6O4S/c26-17(11-30-19-22-23-24-25(19)10-13-4-3-7-29-13)21-16(18(27)28)8-12-9-20-15-6-2-1-5-14(12)15/h1-7,9,16,20H,8,10-11H2,(H,21,26)(H,27,28)
• InChIKey: XUJBHMMCFDEXEU-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 138.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.46
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 45393833) is 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(CSc1nnnn1Cc1ccco1)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is XUJBHMMCFDEXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c26-17(11-30-19-22-23-24-25(19)10-13-4-3-7-29-13)21-16(18(27)28)8-12-9-20-15-6-2-1-5-14(12)15/h1-7,9,16,20H,8,10-11H2,(H,21,26)(H,27,28).

What are the key properties of 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 426.46 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 45393833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).