(3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid

C27H30ClFN2O5 — CID 123346002

About (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid

(3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid (PubChem CID 123346002) has the molecular formula C27H30ClFN2O5 and a molecular weight of 517.00 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
• PubChem CID: 123346002
• Molecular Formula: C27H30ClFN2O5
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.18
• IUPAC Name: (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CCC1
• InChI: InChI=1S/C27H30ClFN2O5/c28-21-7-5-20(6-8-21)23(15-27(34)35)30(16-18-2-1-3-18)17-19-4-9-24(22(29)14-19)36-13-12-31-25(32)10-11-26(31)33/h4-11,14,18,23,32-33H,1-3,12-13,15-17H2,(H,34,35)/t23-/m1/s1
• InChIKey: AGAVAFBEPQDLTJ-HSZRJFAPSA-N
• XLogP: 5.59
• TPSA: 95.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?

The IUPAC name of (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid (CID 123346002) is (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid is O=C(O)C[C@H](c1ccc(Cl)cc1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CCC1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?

The InChIKey is AGAVAFBEPQDLTJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30ClFN2O5/c28-21-7-5-20(6-8-21)23(15-27(34)35)30(16-18-2-1-3-18)17-19-4-9-24(22(29)14-19)36-13-12-31-25(32)10-11-26(31)33/h4-11,14,18,23,32-33H,1-3,12-13,15-17H2,(H,34,35)/t23-/m1/s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?

(3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid has a molecular weight of 517.00 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-chlorophenyl)-3-[cyclobutylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 123346002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).