3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid

C27H32ClN3O5 — CID 72549595

IUPAC3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid
SMILESCCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN3O5/c1-4-12-30(23(17-26(33)34)21-6-8-22(28)9-7-21)18-20-5-10-24(19(2)16-20)36-15-14-31-25(32)11-13-29(3)27(31)35/h5-11,13,16,23H,4,12,14-15,17-18H2,1-3H3,(H,33,34)
InChIKeyBRFOKOHQJVNCED-UHFFFAOYSA-N
MW514.02 g/mol
LogP4.02
Rot. Bonds12

About 3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid

3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid (PubChem CID 72549595) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid
PubChem CID72549595
Molecular FormulaC27H32ClN3O5
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC Name3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid
SMILESCCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN3O5/c1-4-12-30(23(17-26(33)34)21-6-8-22(28)9-7-21)18-20-5-10-24(19(2)16-20)36-15-14-31-25(32)11-13-29(3)27(31)35/h5-11,13,16,23H,4,12,14-15,17-18H2,1-3H3,(H,33,34)
InChIKeyBRFOKOHQJVNCED-UHFFFAOYSA-N
XLogP4.02
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid (CID 72549595) is 3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid is CCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)C(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid?
The InChIKey is BRFOKOHQJVNCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c1-4-12-30(23(17-26(33)34)21-6-8-22(28)9-7-21)18-20-5-10-24(19(2)16-20)36-15-14-31-25(32)11-13-29(3)27(31)35/h5-11,13,16,23H,4,12,14-15,17-18H2,1-3H3,(H,33,34).
What are the key properties of 3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid?
3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid has a molecular weight of 514.02 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid is sourced from PubChem (CID 72549595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).