(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid

C20H27N3O5 — CID 97209272

IUPAC(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NC(=O)CCc2c(C)nn(C)c2C)cc1OC
InChIInChI=1S/C20H27N3O5/c1-12-15(13(2)23(3)22-12)7-9-19(24)21-16(11-20(25)26)14-6-8-17(27-4)18(10-14)28-5/h6,8,10,16H,7,9,11H2,1-5H3,(H,21,24)(H,25,26)/t16-/m1/s1
InChIKeyHJQFZVYERJJVHQ-MRXNPFEDSA-N
MW389.45 g/mol
LogP2.32
Rot. Bonds9

About (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid

(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid (PubChem CID 97209272) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
PubChem CID97209272
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NC(=O)CCc2c(C)nn(C)c2C)cc1OC
InChIInChI=1S/C20H27N3O5/c1-12-15(13(2)23(3)22-12)7-9-19(24)21-16(11-20(25)26)14-6-8-17(27-4)18(10-14)28-5/h6,8,10,16H,7,9,11H2,1-5H3,(H,21,24)(H,25,26)/t16-/m1/s1
InChIKeyHJQFZVYERJJVHQ-MRXNPFEDSA-N
XLogP2.32
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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(3S)-3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
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3-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid (CID 97209272) is (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The canonical SMILES for (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid is COc1ccc([C@@H](CC(=O)O)NC(=O)CCc2c(C)nn(C)c2C)cc1OC.
What is the InChIKey of (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
The InChIKey is HJQFZVYERJJVHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12-15(13(2)23(3)22-12)7-9-19(24)21-16(11-20(25)26)14-6-8-17(27-4)18(10-14)28-5/h6,8,10,16H,7,9,11H2,1-5H3,(H,21,24)(H,25,26)/t16-/m1/s1.
What are the key properties of (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid?
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid has a molecular weight of 389.45 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 97209272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).