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

C28H36ClN3O6 — CID 131635770

IUPAC3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILESCCCCN(Cc1ccc(OCCN2C(=O)CCN(C)C2=O)c(OC)c1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN3O6/c1-4-5-13-31(23(18-27(34)35)21-7-9-22(29)10-8-21)19-20-6-11-24(25(17-20)37-3)38-16-15-32-26(33)12-14-30(2)28(32)36/h6-11,17,23H,4-5,12-16,18-19H2,1-3H3,(H,34,35)
InChIKeyZLVWEKKMULTYMS-UHFFFAOYSA-N
MW546.06 g/mol
LogP4.83
Rot. Bonds14

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

3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid (PubChem CID 131635770) has the molecular formula C28H36ClN3O6 and a molecular weight of 546.06 g/mol. Its IUPAC name is 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid
PubChem CID131635770
Molecular FormulaC28H36ClN3O6
Molecular Weight546.06 g/mol
Exact Mass545.23
IUPAC Name3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid
SMILESCCCCN(Cc1ccc(OCCN2C(=O)CCN(C)C2=O)c(OC)c1)C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C28H36ClN3O6/c1-4-5-13-31(23(18-27(34)35)21-7-9-22(29)10-8-21)19-20-6-11-24(25(17-20)37-3)38-16-15-32-26(33)12-14-30(2)28(32)36/h6-11,17,23H,4-5,12-16,18-19H2,1-3H3,(H,34,35)
InChIKeyZLVWEKKMULTYMS-UHFFFAOYSA-N
XLogP4.83
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.06
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid (CID 131635770) is 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid is CCCCN(Cc1ccc(OCCN2C(=O)CCN(C)C2=O)c(OC)c1)C(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is ZLVWEKKMULTYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O6/c1-4-5-13-31(23(18-27(34)35)21-7-9-22(29)10-8-21)19-20-6-11-24(25(17-20)37-3)38-16-15-32-26(33)12-14-30(2)28(32)36/h6-11,17,23H,4-5,12-16,18-19H2,1-3H3,(H,34,35).
What are the key properties of 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid?
3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 546.06 g/mol, XLogP of 4.83, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[[3-methoxy-4-[2-(3-methyl-2,6-dioxo-1,3-diazinan-1-yl)ethoxy]phenyl]methyl]amino]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 131635770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).