(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid

C21H19N5O3 — CID 15817266

IUPAC(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(-n2cnc3c(N[C@@H](Cc4ccccc4)C(=O)O)ncnc32)cc1
InChIInChI=1S/C21H19N5O3/c1-29-16-9-7-15(8-10-16)26-13-24-18-19(22-12-23-20(18)26)25-17(21(27)28)11-14-5-3-2-4-6-14/h2-10,12-13,17H,11H2,1H3,(H,27,28)(H,22,23,25)/t17-/m0/s1
InChIKeyMYLIUJIJXACQLQ-KRWDZBQOSA-N
MW389.42 g/mol
LogP2.93
Rot. Bonds7

About (2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid (PubChem CID 15817266) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid
PubChem CID15817266
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(-n2cnc3c(N[C@@H](Cc4ccccc4)C(=O)O)ncnc32)cc1
InChIInChI=1S/C21H19N5O3/c1-29-16-9-7-15(8-10-16)26-13-24-18-19(22-12-23-20(18)26)25-17(21(27)28)11-14-5-3-2-4-6-14/h2-10,12-13,17H,11H2,1H3,(H,27,28)(H,22,23,25)/t17-/m0/s1
InChIKeyMYLIUJIJXACQLQ-KRWDZBQOSA-N
XLogP2.93
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid (CID 15817266) is (2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid is COc1ccc(-n2cnc3c(N[C@@H](Cc4ccccc4)C(=O)O)ncnc32)cc1.
What is the InChIKey of (2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid?
The InChIKey is MYLIUJIJXACQLQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-29-16-9-7-15(8-10-16)26-13-24-18-19(22-12-23-20(18)26)25-17(21(27)28)11-14-5-3-2-4-6-14/h2-10,12-13,17H,11H2,1H3,(H,27,28)(H,22,23,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid has a molecular weight of 389.42 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[9-(4-methoxyphenyl)purin-6-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 15817266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).