(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid

C23H23N5O4 — CID 7005332

IUPAC(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
SMILESCn1c(=O)c2c(nc(N[C@H](Cc3ccccc3)C(=O)O)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H23N5O4/c1-26-19-18(20(29)27(2)23(26)32)28(14-16-11-7-4-8-12-16)22(25-19)24-17(21(30)31)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,24,25)(H,30,31)/t17-/m1/s1
InChIKeyWRTUNDXZORICHG-QGZVFWFLSA-N
MW433.47 g/mol
LogP1.59
Rot. Bonds7

About (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid

(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid (PubChem CID 7005332) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
PubChem CID7005332
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
SMILESCn1c(=O)c2c(nc(N[C@H](Cc3ccccc3)C(=O)O)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H23N5O4/c1-26-19-18(20(29)27(2)23(26)32)28(14-16-11-7-4-8-12-16)22(25-19)24-17(21(30)31)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,24,25)(H,30,31)/t17-/m1/s1
InChIKeyWRTUNDXZORICHG-QGZVFWFLSA-N
XLogP1.59
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
(2S)-2-[[7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]-3-phenylpropanoic acid
CID 7011068
2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
CID 2729715
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide
CID 178183266
8-[[(2S)-butan-2-yl]amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 980713
7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136911299
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
8-(2-aminoethylamino)-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 5037021
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione
CID 988150

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid (CID 7005332) is (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid is Cn1c(=O)c2c(nc(N[C@H](Cc3ccccc3)C(=O)O)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid?
The InChIKey is WRTUNDXZORICHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-26-19-18(20(29)27(2)23(26)32)28(14-16-11-7-4-8-12-16)22(25-19)24-17(21(30)31)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,24,25)(H,30,31)/t17-/m1/s1.
What are the key properties of (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid?
(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid has a molecular weight of 433.47 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 7005332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).