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

C20H17FN6O3S — CID 51521176

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

(2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51521176) has the molecular formula C20H17FN6O3S and a molecular weight of 440.46 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 51521176
• Molecular Formula: C20H17FN6O3S
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.11
• IUPAC Name: (2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(CSc1nnnn1-c1cccc(F)c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C20H17FN6O3S/c21-13-4-3-5-14(9-13)27-20(24-25-26-27)31-11-18(28)23-17(19(29)30)8-12-10-22-16-7-2-1-6-15(12)16/h1-7,9-10,17,22H,8,11H2,(H,23,28)(H,29,30)/t17-/m0/s1
• InChIKey: IMDSBSIWLAQHKW-KRWDZBQOSA-N
• XLogP: 2.19
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 51521176) is (2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(CSc1nnnn1-c1cccc(F)c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is IMDSBSIWLAQHKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17FN6O3S/c21-13-4-3-5-14(9-13)27-20(24-25-26-27)31-11-18(28)23-17(19(29)30)8-12-10-22-16-7-2-1-6-15(12)16/h1-7,9-10,17,22H,8,11H2,(H,23,28)(H,29,30)/t17-/m0/s1.

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

(2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 440.46 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51521176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).