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

C26H30ClN3O6 — CID 72549596

IUPAC3-(4-chlorophenyl)-3-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
SMILESCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O6/c1-4-29(21(16-25(32)33)19-6-8-20(27)9-7-19)17-18-5-10-22(23(15-18)35-3)36-14-13-30-24(31)11-12-28(2)26(30)34/h5-12,15,21H,4,13-14,16-17H2,1-3H3,(H,32,33)
InChIKeyPQTNFSYWNKZSBK-UHFFFAOYSA-N
MW515.99 g/mol
LogP3.33
Rot. Bonds12

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

3-(4-chlorophenyl)-3-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid (PubChem CID 72549596) has the molecular formula C26H30ClN3O6 and a molecular weight of 515.99 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
PubChem CID72549596
Molecular FormulaC26H30ClN3O6
Molecular Weight515.99 g/mol
Exact Mass515.18
IUPAC Name3-(4-chlorophenyl)-3-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
SMILESCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O6/c1-4-29(21(16-25(32)33)19-6-8-20(27)9-7-19)17-18-5-10-22(23(15-18)35-3)36-14-13-30-24(31)11-12-28(2)26(30)34/h5-12,15,21H,4,13-14,16-17H2,1-3H3,(H,32,33)
InChIKeyPQTNFSYWNKZSBK-UHFFFAOYSA-N
XLogP3.33
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 53.33
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-[ethyl-[[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-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid (CID 72549596) is 3-(4-chlorophenyl)-3-[ethyl-[[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-[ethyl-[[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-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid is CCN(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-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
The InChIKey is PQTNFSYWNKZSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O6/c1-4-29(21(16-25(32)33)19-6-8-20(27)9-7-19)17-18-5-10-22(23(15-18)35-3)36-14-13-30-24(31)11-12-28(2)26(30)34/h5-12,15,21H,4,13-14,16-17H2,1-3H3,(H,32,33).
What are the key properties of 3-(4-chlorophenyl)-3-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid has a molecular weight of 515.99 g/mol, XLogP of 3.33, 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-[ethyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 72549596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).