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

C28H32ClN3O6 — CID 90014377

IUPAC3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
SMILESCOc1cc(CN(C2CCC2)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIInChI=1S/C28H32ClN3O6/c1-30-13-12-26(33)31(28(30)36)14-15-38-24-11-6-19(16-25(24)37-2)18-32(22-4-3-5-22)23(17-27(34)35)20-7-9-21(29)10-8-20/h6-13,16,22-23H,3-5,14-15,17-18H2,1-2H3,(H,34,35)
InChIKeySVEFRURJTNQNRL-UHFFFAOYSA-N
MW542.03 g/mol
LogP3.86
Rot. Bonds12

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

3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid (PubChem CID 90014377) has the molecular formula C28H32ClN3O6 and a molecular weight of 542.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
PubChem CID90014377
Molecular FormulaC28H32ClN3O6
Molecular Weight542.03 g/mol
Exact Mass541.20
IUPAC Name3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
SMILESCOc1cc(CN(C2CCC2)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIInChI=1S/C28H32ClN3O6/c1-30-13-12-26(33)31(28(30)36)14-15-38-24-11-6-19(16-25(24)37-2)18-32(22-4-3-5-22)23(17-27(34)35)20-7-9-21(29)10-8-20/h6-13,16,22-23H,3-5,14-15,17-18H2,1-2H3,(H,34,35)
InChIKeySVEFRURJTNQNRL-UHFFFAOYSA-N
XLogP3.86
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid (CID 90014377) is 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid is COc1cc(CN(C2CCC2)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
The InChIKey is SVEFRURJTNQNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O6/c1-30-13-12-26(33)31(28(30)36)14-15-38-24-11-6-19(16-25(24)37-2)18-32(22-4-3-5-22)23(17-27(34)35)20-7-9-21(29)10-8-20/h6-13,16,22-23H,3-5,14-15,17-18H2,1-2H3,(H,34,35).
What are the key properties of 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid has a molecular weight of 542.03 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 90014377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).