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

C28H34ClN3O6 — CID 72549350

IUPAC(3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid
SMILESCOc1cc(CN(CC(C)C)[C@@H](CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIInChI=1S/C28H34ClN3O6/c1-19(2)17-31(23(16-27(34)35)21-6-8-22(29)9-7-21)18-20-5-10-24(25(15-20)37-4)38-14-13-32-26(33)11-12-30(3)28(32)36/h5-12,15,19,23H,13-14,16-18H2,1-4H3,(H,34,35)/t23-/m0/s1
InChIKeyYTTXMLVAKAHNID-QHCPKHFHSA-N
MW544.05 g/mol
LogP3.96
Rot. Bonds13

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

(3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 72549350) has the molecular formula C28H34ClN3O6 and a molecular weight of 544.05 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid
PubChem CID72549350
Molecular FormulaC28H34ClN3O6
Molecular Weight544.05 g/mol
Exact Mass543.21
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid
SMILESCOc1cc(CN(CC(C)C)[C@@H](CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O
InChIInChI=1S/C28H34ClN3O6/c1-19(2)17-31(23(16-27(34)35)21-6-8-22(29)9-7-21)18-20-5-10-24(25(15-20)37-4)38-14-13-32-26(33)11-12-30(3)28(32)36/h5-12,15,19,23H,13-14,16-18H2,1-4H3,(H,34,35)/t23-/m0/s1
InChIKeyYTTXMLVAKAHNID-QHCPKHFHSA-N
XLogP3.96
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.05
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid (CID 72549350) is (3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid is COc1cc(CN(CC(C)C)[C@@H](CC(=O)O)c2ccc(Cl)cc2)ccc1OCCn1c(=O)ccn(C)c1=O.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid?
The InChIKey is YTTXMLVAKAHNID-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34ClN3O6/c1-19(2)17-31(23(16-27(34)35)21-6-8-22(29)9-7-21)18-20-5-10-24(25(15-20)37-4)38-14-13-32-26(33)11-12-30(3)28(32)36/h5-12,15,19,23H,13-14,16-18H2,1-4H3,(H,34,35)/t23-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 544.05 g/mol, XLogP of 3.96, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]methyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 72549350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).