(2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C26H28FN5O5S — CID 98229385

About (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 98229385) has the molecular formula C26H28FN5O5S and a molecular weight of 541.61 g/mol. Its IUPAC name is (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 98229385
• Molecular Formula: C26H28FN5O5S
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.18
• IUPAC Name: (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C26H28FN5O5S/c1-16(13-36-2)32-23(14-37-22-10-6-4-8-19(22)27)30-31-26(32)38-15-24(33)29-21(25(34)35)11-17-12-28-20-9-5-3-7-18(17)20/h3-10,12,16,21,28H,11,13-15H2,1-2H3,(H,29,33)(H,34,35)/t16-,21+/m1/s1
• InChIKey: GHWRHWABXYJMCO-IERDGZPVSA-N
• XLogP: 3.59
• TPSA: 131.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 98229385) is (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is GHWRHWABXYJMCO-IERDGZPVSA-N. The full InChI is InChI=1S/C26H28FN5O5S/c1-16(13-36-2)32-23(14-37-22-10-6-4-8-19(22)27)30-31-26(32)38-15-24(33)29-21(25(34)35)11-17-12-28-20-9-5-3-7-18(17)20/h3-10,12,16,21,28H,11,13-15H2,1-2H3,(H,29,33)(H,34,35)/t16-,21+/m1/s1.

What are the key properties of (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 541.61 g/mol, XLogP of 3.59, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 98229385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).