3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid

C27H31ClN2O5 — CID 123661856

IUPAC3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid
SMILESCc1cc(CN(C2CCC2)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C27H31ClN2O5/c1-18-15-19(5-10-24(18)35-14-13-29-25(31)11-12-26(29)32)17-30(22-3-2-4-22)23(16-27(33)34)20-6-8-21(28)9-7-20/h5-12,15,22-23,31-32H,2-4,13-14,16-17H2,1H3,(H,33,34)
InChIKeySKEMPRVQBDPOMO-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.51
Rot. Bonds11

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

3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid (PubChem CID 123661856) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid
PubChem CID123661856
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Name3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid
SMILESCc1cc(CN(C2CCC2)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C27H31ClN2O5/c1-18-15-19(5-10-24(18)35-14-13-29-25(31)11-12-26(29)32)17-30(22-3-2-4-22)23(16-27(33)34)20-6-8-21(28)9-7-20/h5-12,15,22-23,31-32H,2-4,13-14,16-17H2,1H3,(H,33,34)
InChIKeySKEMPRVQBDPOMO-UHFFFAOYSA-N
XLogP5.51
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid (CID 123661856) is 3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid is Cc1cc(CN(C2CCC2)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(O)ccc1O.
What is the InChIKey of 3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid?
The InChIKey is SKEMPRVQBDPOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-18-15-19(5-10-24(18)35-14-13-29-25(31)11-12-26(29)32)17-30(22-3-2-4-22)23(16-27(33)34)20-6-8-21(28)9-7-20/h5-12,15,22-23,31-32H,2-4,13-14,16-17H2,1H3,(H,33,34).
What are the key properties of 3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid has a molecular weight of 499.01 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[cyclobutyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 123661856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).