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

C28H34ClN3O5 — CID 131635763

IUPAC3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
SMILESCc1cc(CN(C2CCC2)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCN(C)C1=O
InChIInChI=1S/C28H34ClN3O5/c1-19-16-20(6-11-25(19)37-15-14-31-26(33)12-13-30(2)28(31)36)18-32(23-4-3-5-23)24(17-27(34)35)21-7-9-22(29)10-8-21/h6-11,16,23-24H,3-5,12-15,17-18H2,1-2H3,(H,34,35)
InChIKeyVEILUVRLGWMYJN-UHFFFAOYSA-N
MW528.05 g/mol
LogP4.88
Rot. Bonds11

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

3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid (PubChem CID 131635763) has the molecular formula C28H34ClN3O5 and a molecular weight of 528.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
PubChem CID131635763
Molecular FormulaC28H34ClN3O5
Molecular Weight528.05 g/mol
Exact Mass527.22
IUPAC Name3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
SMILESCc1cc(CN(C2CCC2)C(CC(=O)O)c2ccc(Cl)cc2)ccc1OCCN1C(=O)CCN(C)C1=O
InChIInChI=1S/C28H34ClN3O5/c1-19-16-20(6-11-25(19)37-15-14-31-26(33)12-13-30(2)28(31)36)18-32(23-4-3-5-23)24(17-27(34)35)21-7-9-22(29)10-8-21/h6-11,16,23-24H,3-5,12-15,17-18H2,1-2H3,(H,34,35)
InChIKeyVEILUVRLGWMYJN-UHFFFAOYSA-N
XLogP4.88
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.05
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid (CID 131635763) is 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid is Cc1cc(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-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
The InChIKey is VEILUVRLGWMYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O5/c1-19-16-20(6-11-25(19)37-15-14-31-26(33)12-13-30(2)28(31)36)18-32(23-4-3-5-23)24(17-27(34)35)21-7-9-22(29)10-8-21/h6-11,16,23-24H,3-5,12-15,17-18H2,1-2H3,(H,34,35).
What are the key properties of 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid has a molecular weight of 528.05 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[cyclobutyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 131635763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).