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

C26H30ClN3O5 — CID 72549594

IUPAC3-(4-chlorophenyl)-3-[ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
SMILESCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O5/c1-4-29(22(16-25(32)33)20-6-8-21(27)9-7-20)17-19-5-10-23(18(2)15-19)35-14-13-30-24(31)11-12-28(3)26(30)34/h5-12,15,22H,4,13-14,16-17H2,1-3H3,(H,32,33)
InChIKeyVPZRMUQNNRCKGM-UHFFFAOYSA-N
MW500.00 g/mol
LogP3.63
Rot. Bonds11

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

3-(4-chlorophenyl)-3-[ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid (PubChem CID 72549594) has the molecular formula C26H30ClN3O5 and a molecular weight of 500.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
PubChem CID72549594
Molecular FormulaC26H30ClN3O5
Molecular Weight500.00 g/mol
Exact Mass499.19
IUPAC Name3-(4-chlorophenyl)-3-[ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid
SMILESCCN(Cc1ccc(OCCn2c(=O)ccn(C)c2=O)c(C)c1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C26H30ClN3O5/c1-4-29(22(16-25(32)33)20-6-8-21(27)9-7-20)17-19-5-10-23(18(2)15-19)35-14-13-30-24(31)11-12-28(3)26(30)34/h5-12,15,22H,4,13-14,16-17H2,1-3H3,(H,32,33)
InChIKeyVPZRMUQNNRCKGM-UHFFFAOYSA-N
XLogP3.63
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 53.63
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-[ethyl-[[3-methyl-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-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid (CID 72549594) is 3-(4-chlorophenyl)-3-[ethyl-[[3-methyl-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-methyl-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-methyl-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(C)c1)C(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
The InChIKey is VPZRMUQNNRCKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5/c1-4-29(22(16-25(32)33)20-6-8-21(27)9-7-20)17-19-5-10-23(18(2)15-19)35-14-13-30-24(31)11-12-28(3)26(30)34/h5-12,15,22H,4,13-14,16-17H2,1-3H3,(H,32,33).
What are the key properties of 3-(4-chlorophenyl)-3-[ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid has a molecular weight of 500.00 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[ethyl-[[3-methyl-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 72549594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).