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

C27H32ClN3O6 — CID 90014726

IUPAC3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid
SMILESCCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN3O6/c1-4-12-30(22(17-26(33)34)20-6-8-21(28)9-7-20)18-19-5-10-23(24(16-19)36-3)37-15-14-31-25(32)11-13-29(2)27(31)35/h5-11,13,16,22H,4,12,14-15,17-18H2,1-3H3,(H,33,34)
InChIKeyXHVZGAFAZKPJHQ-UHFFFAOYSA-N
MW530.02 g/mol
LogP3.72
Rot. Bonds13

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

3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid (PubChem CID 90014726) has the molecular formula C27H32ClN3O6 and a molecular weight of 530.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid
PubChem CID90014726
Molecular FormulaC27H32ClN3O6
Molecular Weight530.02 g/mol
Exact Mass529.20
IUPAC Name3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid
SMILESCCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C27H32ClN3O6/c1-4-12-30(22(17-26(33)34)20-6-8-21(28)9-7-20)18-19-5-10-23(24(16-19)36-3)37-15-14-31-25(32)11-13-29(2)27(31)35/h5-11,13,16,22H,4,12,14-15,17-18H2,1-3H3,(H,33,34)
InChIKeyXHVZGAFAZKPJHQ-UHFFFAOYSA-N
XLogP3.72
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.02
LogP ≤ 53.72
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-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid (CID 90014726) is 3-(4-chlorophenyl)-3-[[3-methoxy-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-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[[3-methoxy-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(OC)c1)C(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid?
The InChIKey is XHVZGAFAZKPJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O6/c1-4-12-30(22(17-26(33)34)20-6-8-21(28)9-7-20)18-19-5-10-23(24(16-19)36-3)37-15-14-31-25(32)11-13-29(2)27(31)35/h5-11,13,16,22H,4,12,14-15,17-18H2,1-3H3,(H,33,34).
What are the key properties of 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid?
3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid has a molecular weight of 530.02 g/mol, XLogP of 3.72, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-propylamino]propanoic acid is sourced from PubChem (CID 90014726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).